3-amino-4-hydroxy-N-methylbenzene-1-sulfonamide

• ChemBase ID: 289893
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: c1c(c(ccc1S(=O)(=O)NC)O)N
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C7H10N2O3S/c1-9-13(11,12)5-2-3-7(10)6(8)4-5/h2-4,9-10H,8H2,1H3
• InChIKey: NFNLMGYLSDEJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxy-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-hydroxy-N-methylbenzenesulfonamide
• Synonyms: 3-Amino-4-hydroxy-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 80-23-9
• MDL Number: MFCD00142123
• PubChem SID: 180675424
• PubChem CID: 66456

CALCULATED PROPERTIES

• Acid pKa: 9.083376
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33003533
• LogD (pH = 7.4): -0.33837292
• Log P: -0.3295386
• Molar Refractivity: 49.7939 cm^3
• Polarizability: 19.267458 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%