5-amino-2-methoxybenzene-1-sulfonamide hydrochloride

• ChemBase ID: 259295
• Molecular Formular: C7H11ClN2O3S
• Molecular Mass: 238.69184
• Monoisotopic Mass: 238.0178909
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)N.Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)N.Cl
• InChI: InChI=1S/C7H10N2O3S.ClH/c1-12-6-3-2-5(8)4-7(6)13(9,10)11;/h2-4H,8H2,1H3,(H2,9,10,11);1H
• InChIKey: MSCAHWVBWYREEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxybenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 5-amino-2-methoxybenzenesulfonamide hydrochloride
• Synonyms: 5-amino-2-methoxybenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11858008
• PubChem SID: 164315205
• PubChem CID: 45791410

CALCULATED PROPERTIES

• Acid pKa: 9.743823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4093352
• LogD (pH = 7.4): -0.40908465
• Log P: -0.40732065
• Molar Refractivity: 49.3795 cm^3
• Polarizability: 19.336178 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): -0.976

Product Information

• Purity: 95%