benzyl benzenesulfinate

C13H12O2S — CID 14197759

IUPACbenzyl benzenesulfinate
SMILESO=S(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C13H12O2S/c14-16(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyGTSQMEFZVYAYQK-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.93
Rot. Bonds4

About benzyl benzenesulfinate

benzyl benzenesulfinate (PubChem CID 14197759) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is benzyl benzenesulfinate.

Molecular Properties

Compound Namebenzyl benzenesulfinate
PubChem CID14197759
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Namebenzyl benzenesulfinate
SMILESO=S(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C13H12O2S/c14-16(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyGTSQMEFZVYAYQK-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoro-2-phenylmethoxypropyl) benzenesulfinate
CID 58382823
ethyl benzenesulfinate
CID 6421224
methyl (R)-benzenesulfinate
CID 11735002
(4-phenylphenyl)methyl sulfite
CID 175522755
1-methylsulfinyl-4-phenylmethoxybenzene
CID 70550112
CID 66734377
CID 66734377
1-fluoro-3-(phenylmethoxymethylsulfinyl)benzene
CID 102940814
4-(phenylmethoxymethylsulfinyl)aniline
CID 102940390
benzyl benzoate
CID 2345
benzyl nitrite;cyclohexane
CID 175094734
phenylmethoxygallane
CID 173378988
CID 68630458
CID 68630458

Frequently Asked Questions

What is the IUPAC name of benzyl benzenesulfinate?
The IUPAC name of benzyl benzenesulfinate (CID 14197759) is benzyl benzenesulfinate.
What is the SMILES notation for benzyl benzenesulfinate?
The canonical SMILES for benzyl benzenesulfinate is O=S(OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl benzenesulfinate?
The InChIKey is GTSQMEFZVYAYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-16(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of benzyl benzenesulfinate?
benzyl benzenesulfinate has a molecular weight of 232.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl benzenesulfinate is sourced from PubChem (CID 14197759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).