(4-ethenylphenyl)methanesulfinate

C9H9O2S- — CID 174404889

IUPAC(4-ethenylphenyl)methanesulfinate
SMILESC=Cc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C9H10O2S/c1-2-8-3-5-9(6-4-8)7-12(10)11/h2-6H,1,7H2,(H,10,11)/p-1
InChIKeyIRQDEBNMQRIQFK-UHFFFAOYSA-M
MW181.24 g/mol
LogP1.71
Rot. Bonds3

About (4-ethenylphenyl)methanesulfinate

(4-ethenylphenyl)methanesulfinate (PubChem CID 174404889) has the molecular formula C9H9O2S- and a molecular weight of 181.24 g/mol. Its IUPAC name is (4-ethenylphenyl)methanesulfinate.

Molecular Properties

Compound Name(4-ethenylphenyl)methanesulfinate
PubChem CID174404889
Molecular FormulaC9H9O2S-
Molecular Weight181.24 g/mol
Exact Mass181.03
IUPAC Name(4-ethenylphenyl)methanesulfinate
SMILESC=Cc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C9H10O2S/c1-2-8-3-5-9(6-4-8)7-12(10)11/h2-6H,1,7H2,(H,10,11)/p-1
InChIKeyIRQDEBNMQRIQFK-UHFFFAOYSA-M
XLogP1.71
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-ethenylphenyl)methanesulfinate 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

1,4-bis[(4-ethenylphenyl)methyl]benzene
CID 20738932
1-ethenyl-4-[[4-[[4-[(4-ethenylphenyl)methyl]phenyl]methyl]phenyl]methyl]benzene
CID 163649628
sodium;styrene;sulfite
CID 22501435
sodium;hydride;phenylmethanesulfinate
CID 174980336
(4-ethenylphenyl)methylazanium
CID 86307073
1-ethenyl-4-(phosphorosomethyl)benzene
CID 175486425
1-(chloromethyl)-4-ethenylbenzene;phosphane
CID 87786462
1-(4-ethenylphenyl)propan-2-one
CID 70398942
1-ethenyl-4-(ethylsulfonylmethyl)benzene
CID 18998004
2-(4-ethenylphenyl)ethane-1,1-diol
CID 166912920
lithium 3-(4-ethenylphenyl)propane-1-sulfonate
CID 58983822
sodium;acetic acid;4-ethenylbenzenesulfinate
CID 87989707

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methanesulfinate?
The IUPAC name of (4-ethenylphenyl)methanesulfinate (CID 174404889) is (4-ethenylphenyl)methanesulfinate.
What is the SMILES notation for (4-ethenylphenyl)methanesulfinate?
The canonical SMILES for (4-ethenylphenyl)methanesulfinate is C=Cc1ccc(CS(=O)[O-])cc1.
What is the InChIKey of (4-ethenylphenyl)methanesulfinate?
The InChIKey is IRQDEBNMQRIQFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O2S/c1-2-8-3-5-9(6-4-8)7-12(10)11/h2-6H,1,7H2,(H,10,11)/p-1.
What are the key properties of (4-ethenylphenyl)methanesulfinate?
(4-ethenylphenyl)methanesulfinate has a molecular weight of 181.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methanesulfinate is sourced from PubChem (CID 174404889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).