(3-amino-4-hydroxyphenyl)methanesulfonamide

• ChemBase ID: 290202
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: O=S(=O)(Cc1ccc(O)c(N)c1)N
• Canonical SMILES: Oc1ccc(cc1N)CS(=O)(=O)N
• InChI: InChI=1S/C7H10N2O3S/c8-6-3-5(1-2-7(6)10)4-13(9,11)12/h1-3,10H,4,8H2,(H2,9,11,12)
• InChIKey: LJAALLSCXWCHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-hydroxyphenyl)methanesulfonamide
• IUPAC Traditional name: (3-amino-4-hydroxyphenyl)methanesulfonamide
• Synonyms: (3-Amino-4-hydroxyphenyl)methanesulfonamide

Database IDs

• CAS Number: 85237-56-5
• PubChem SID: 180675733
• PubChem CID: 22341670

CALCULATED PROPERTIES

• Acid pKa: 10.233036
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.80645233
• LogD (pH = 7.4): -0.7919293
• Log P: -0.79107845
• Molar Refractivity: 49.4846 cm^3
• Polarizability: 19.299833 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%