3-amino-N-cyclopropyl-4-hydroxybenzene-1-sulfonamide

• ChemBase ID: 278468
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)N)NC1CC1
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C9H12N2O3S/c10-8-5-7(3-4-9(8)12)15(13,14)11-6-1-2-6/h3-6,11-12H,1-2,10H2
• InChIKey: FDCYXVUIFJJFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropyl-4-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclopropyl-4-hydroxybenzenesulfonamide
• Synonyms: 3-amino-N-cyclopropyl-4-hydroxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11116612
• PubChem SID: 164334378
• PubChem CID: 28546468

CALCULATED PROPERTIES

• Acid pKa: 9.078023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13549055
• LogD (pH = 7.4): 0.12708344
• Log P: 0.1360259
• Molar Refractivity: 57.0051 cm^3
• Polarizability: 22.208914 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%