2-(4-cyano-3-methylphenyl)ethanesulfonic acid

C10H11NO3S — CID 135259998

IUPAC2-(4-cyano-3-methylphenyl)ethanesulfonic acid
SMILESCc1cc(CCS(=O)(=O)O)ccc1C#N
InChIInChI=1S/C10H11NO3S/c1-8-6-9(2-3-10(8)7-11)4-5-15(12,13)14/h2-3,6H,4-5H2,1H3,(H,12,13,14)
InChIKeyCIJXEZUZFIOTIP-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.30
Rot. Bonds3

About 2-(4-cyano-3-methylphenyl)ethanesulfonic acid

2-(4-cyano-3-methylphenyl)ethanesulfonic acid (PubChem CID 135259998) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(4-cyano-3-methylphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-cyano-3-methylphenyl)ethanesulfonic acid
PubChem CID135259998
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(4-cyano-3-methylphenyl)ethanesulfonic acid
SMILESCc1cc(CCS(=O)(=O)O)ccc1C#N
InChIInChI=1S/C10H11NO3S/c1-8-6-9(2-3-10(8)7-11)4-5-15(12,13)14/h2-3,6H,4-5H2,1H3,(H,12,13,14)
InChIKeyCIJXEZUZFIOTIP-UHFFFAOYSA-N
XLogP1.30
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-cyano-3-methylphenyl)ethanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-methylphenyl)ethanesulfonic acid?
The IUPAC name of 2-(4-cyano-3-methylphenyl)ethanesulfonic acid (CID 135259998) is 2-(4-cyano-3-methylphenyl)ethanesulfonic acid.
What is the SMILES notation for 2-(4-cyano-3-methylphenyl)ethanesulfonic acid?
The canonical SMILES for 2-(4-cyano-3-methylphenyl)ethanesulfonic acid is Cc1cc(CCS(=O)(=O)O)ccc1C#N.
What is the InChIKey of 2-(4-cyano-3-methylphenyl)ethanesulfonic acid?
The InChIKey is CIJXEZUZFIOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-8-6-9(2-3-10(8)7-11)4-5-15(12,13)14/h2-3,6H,4-5H2,1H3,(H,12,13,14).
What are the key properties of 2-(4-cyano-3-methylphenyl)ethanesulfonic acid?
2-(4-cyano-3-methylphenyl)ethanesulfonic acid has a molecular weight of 225.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-methylphenyl)ethanesulfonic acid is sourced from PubChem (CID 135259998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).