1-(2-methylphenyl)ethenesulfinate

C9H9O2S- — CID 175121815

IUPAC1-(2-methylphenyl)ethenesulfinate
SMILESC=C(c1ccccc1C)S(=O)[O-]
InChIInChI=1S/C9H10O2S/c1-7-5-3-4-6-9(7)8(2)12(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1
InChIKeyPUECHPRBANYMIP-UHFFFAOYSA-M
MW181.24 g/mol
LogP1.84
Rot. Bonds2

About 1-(2-methylphenyl)ethenesulfinate

1-(2-methylphenyl)ethenesulfinate (PubChem CID 175121815) has the molecular formula C9H9O2S- and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(2-methylphenyl)ethenesulfinate.

Molecular Properties

Compound Name1-(2-methylphenyl)ethenesulfinate
PubChem CID175121815
Molecular FormulaC9H9O2S-
Molecular Weight181.24 g/mol
Exact Mass181.03
IUPAC Name1-(2-methylphenyl)ethenesulfinate
SMILESC=C(c1ccccc1C)S(=O)[O-]
InChIInChI=1S/C9H10O2S/c1-7-5-3-4-6-9(7)8(2)12(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1
InChIKeyPUECHPRBANYMIP-UHFFFAOYSA-M
XLogP1.84
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-(2-methylphenyl)ethenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylphenyl)ethenylphosphonic acid
CID 3021132
ethene;1-methyl-2-prop-1-en-2-ylbenzene
CID 142947701
chromium(3+);formaldehyde;tris(2-methylbenzoate)
CID 19812099
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
tris(2-methylbenzoyl)sulfanium
CID 142714960
2-(2-methylphenyl)prop-2-enamide
CID 23202678
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
2-methylidene-1-(2-methylphenyl)but-3-en-1-one
CID 163236678
bis[1-(2-methylphenyl)ethenoxy]-oxophosphanium
CID 175025881
(2E)-4-chloro-N,N-dimethyl-2-(2-methylphenyl)penta-2,4-dienamide
CID 89179677
ethane;1-(2-methylphenyl)ethanone
CID 91374073
bis(2-methylbenzoic acid);hydrate
CID 69398343

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)ethenesulfinate?
The IUPAC name of 1-(2-methylphenyl)ethenesulfinate (CID 175121815) is 1-(2-methylphenyl)ethenesulfinate.
What is the SMILES notation for 1-(2-methylphenyl)ethenesulfinate?
The canonical SMILES for 1-(2-methylphenyl)ethenesulfinate is C=C(c1ccccc1C)S(=O)[O-].
What is the InChIKey of 1-(2-methylphenyl)ethenesulfinate?
The InChIKey is PUECHPRBANYMIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O2S/c1-7-5-3-4-6-9(7)8(2)12(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1.
What are the key properties of 1-(2-methylphenyl)ethenesulfinate?
1-(2-methylphenyl)ethenesulfinate has a molecular weight of 181.24 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)ethenesulfinate is sourced from PubChem (CID 175121815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).