2-(3-amino-4-methoxybenzenesulfonyl)ethan-1-ol

• ChemBase ID: 58804
• Molecular Formular: C9H13NO4S
• Molecular Mass: 231.26882
• Monoisotopic Mass: 231.0565289
• SMILES: c1c(cc(c(c1)OC)N)S(=O)(=O)CCO
• Canonical SMILES: OCCS(=O)(=O)c1ccc(c(c1)N)OC
• InChI: InChI=1S/C9H13NO4S/c1-14-9-3-2-7(6-8(9)10)15(12,13)5-4-11/h2-3,6,11H,4-5,10H2,1H3
• InChIKey: DERMVGUSAPXPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-methoxybenzenesulfonyl)ethan-1-ol
• IUPAC Traditional name: 2-(3-amino-4-methoxybenzenesulfonyl)ethanol
• Synonyms: 2-[(3-Amino-4-methoxyphenyl)sulfonyl]ethanol

Database IDs

• CAS Number: 7425-81-2
• MDL Number: MFCD00625127
• PubChem SID: 162063567
• PubChem CID: 81925

CALCULATED PROPERTIES

• Acid pKa: 14.883533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7113301
• LogD (pH = 7.4): -0.7109604
• Log P: -0.7109557
• Molar Refractivity: 57.0209 cm^3
• Polarizability: 22.499418 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false