2-(4-aminobenzenesulfonyl)ethan-1-ol hydrochloride

• ChemBase ID: 275091
• Molecular Formular: C8H12ClNO3S
• Molecular Mass: 237.70378
• Monoisotopic Mass: 237.02264193
• SMILES: S(=O)(=O)(c1ccc(N)cc1)CCO.Cl
• Canonical SMILES: OCCS(=O)(=O)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C8H11NO3S.ClH/c9-7-1-3-8(4-2-7)13(11,12)6-5-10;/h1-4,10H,5-6,9H2;1H
• InChIKey: XPLFFSLHKSFPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminobenzenesulfonyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-(4-aminobenzenesulfonyl)ethanol hydrochloride
• Synonyms: 2-[(4-aminobenzene)sulfonyl]ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD00220174
• PubChem SID: 164331001
• PubChem CID: 54593515

CALCULATED PROPERTIES

• Acid pKa: 14.883542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5533814
• LogD (pH = 7.4): -0.5532856
• Log P: -0.5532844
• Molar Refractivity: 50.5577 cm^3
• Polarizability: 19.948803 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.493

Product Information

• Purity: 95%