Chem 13 Dioxolan 2 Ylmethyltriphenylphosphoniumbromide Dsrpl

Compound 396
  CheckMol                        TMF02:r0:m0
MF=C22H22BrO2P MW=429.29
 26 28  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.0971   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959   -1.2013   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2005    1.4197   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6959    1.4197   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.9649    0.1092   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -2.4996   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1912   -1.1891   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.6302    2.6573   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.7294    1.4318   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.4318   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.1691    2.9728   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.7294   -1.1891   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -3.7979   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4511   -2.4875   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2247    4.0649   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.4938    2.7544   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4511    2.7544   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.7201    4.0649   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2461   -1.3347   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1227   -2.5603   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -3.7858   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.7536    4.0770   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.2155    4.0770   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.5737   -2.8030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2633   -3.5674   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7 02  0  1  0  0
  3  8 01  0  1  0  0
  4  9 02  0  1  0  0
  4 10 01  0  1  0  0
  5 11 02  0  1  0  0
  5 12 01  0  1  0  0
  6 13  1  0  0  0  0
  7 14 01  0  1  0  0
  8 15 02  0  1  0  0
  9 16 01  0  1  0  0
 10 17 02  0  1  0  0
 11 18 01  0  1  0  0
 12 19 02  0  1  0  0
 13 20  1  0  1  0  0
 13 21  1  0  1  0  0
 14 22 02  0  1  0  0
 16 23 02  0  1  0  0
 18 24 02  0  1  0  0
 20 25  1  0  1  0  0
 21 26  1  0  1  0  0
 15 22 01  0  1  0  0
 17 23 01  0  1  0  0
 19 24 01  0  1  0  0
 25 26  1  0  1  0  0
M  CHG  1   1  -1
M  CHG  1   2   1
M  END

[(1,3-dioxolan-2-yl)methyl]triphenylphosphoniumbro

₹ 0.00 0.00

Chemical Name - [(1,3-dioxolan-2-yl)methyl]triphenylphosphoniumbromide
Mol Weight - 349.389
Smiles - C(C1OCCO1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]

Property Name	Property Value
Mol Name	[(1,3-dioxolan-2-yl)methyl]triphenylphosphoniumbromide
Molweight	349.389
Monoisotopic Mass	349.135742
Clogp	4.8539
Clogs	-5.424
H Acceptors	2
Total Surface Area	266.56
Relative Psa	0.07503
Polar Surface Area	18.46
Druglikeness	-19.851
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.36
Molecular Flexibility	0.44994
Molecular Complexity	0.68393
Fragments	2
Non H Atoms	25
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3 Atoms	7
Symmetric Atoms	16
Smiles	C(C1OCCO1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey	InChI=1S/C22H22O2P.BrH/c1-4-10-19(11-5-1)25(18-22-23-16-17-24-22,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22H,16-18H2;1H/q+1;/p-1
InChI	FRHRVQQUICVJDG-UHFFFAOYSA-M

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1 - [(1,3-dioxolan-2-yl)methyl]triphenylphosphoniumbromide
2 - [(1,3-dioxolan-2-yl)methyl]triphenylphosphoniumbromide

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[(1,3-dioxolan-2-yl)methyl]triphenylphosphoniumbro