2-(ethylamino)-4-methylbenzene-1-sulfinic acid

• ChemBase ID: 109063
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: CCNc1cc(C)ccc1S(=O)O
• Canonical SMILES: CCNc1cc(C)ccc1S(=O)O
• InChI: InChI=1S/C9H13NO2S/c1-3-10-8-6-7(2)4-5-9(8)13(11)12/h4-6,10H,3H2,1-2H3,(H,11,12)
• InChIKey: HWDLMCWNOJCEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-4-methylbenzene-1-sulfinic acid
• IUPAC Traditional name: 2-(ethylamino)-4-methylbenzenesulfinic acid
• Synonyms: 3-ETHYLAMINO-P-TOLUENRSULFINIC ACID

Database IDs

• PubChem SID: 162106230
• PubChem CID: 25021656

CALCULATED PROPERTIES

• Acid pKa: -0.82346344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.060012028
• LogD (pH = 7.4): -1.0149556
• Log P: 0.7457975
• Molar Refractivity: 57.1877 cm^3
• Polarizability: 20.951088 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209680

MP Biomedicals Rare Chemical collection