methyl benzenesulfinate

C7H8O2S — CID 2759784

IUPACmethyl benzenesulfinate
SMILESCOS(=O)c1ccccc1
InChIInChI=1S/C7H8O2S/c1-9-10(8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyPSNSVDSRLUYDKF-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.36
Rot. Bonds2

About methyl benzenesulfinate

methyl benzenesulfinate (PubChem CID 2759784) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is methyl benzenesulfinate.

Molecular Properties

Compound Namemethyl benzenesulfinate
PubChem CID2759784
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Namemethyl benzenesulfinate
SMILESCOS(=O)c1ccccc1
InChIInChI=1S/C7H8O2S/c1-9-10(8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyPSNSVDSRLUYDKF-UHFFFAOYSA-N
XLogP1.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl benzenesulfinate?
The IUPAC name of methyl benzenesulfinate (CID 2759784) is methyl benzenesulfinate.
What is the SMILES notation for methyl benzenesulfinate?
The canonical SMILES for methyl benzenesulfinate is COS(=O)c1ccccc1.
What is the InChIKey of methyl benzenesulfinate?
The InChIKey is PSNSVDSRLUYDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-9-10(8)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl benzenesulfinate?
methyl benzenesulfinate has a molecular weight of 156.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzenesulfinate is sourced from PubChem (CID 2759784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).