1-(3-amino-4-chlorobenzenesulfonyl)pyrrolidin-3-ol

• ChemBase ID: 49154
• Molecular Formular: C10H13ClN2O3S
• Molecular Mass: 276.73982
• Monoisotopic Mass: 276.03354097
• SMILES: S(=O)(=O)(N1CC(CC1)O)c1cc(c(cc1)Cl)N
• Canonical SMILES: OC1CCN(C1)S(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C10H13ClN2O3S/c11-9-2-1-8(5-10(9)12)17(15,16)13-4-3-7(14)6-13/h1-2,5,7,14H,3-4,6,12H2
• InChIKey: CRSSAAGAHQMMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-chlorobenzenesulfonyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(3-amino-4-chlorobenzenesulfonyl)pyrrolidin-3-ol
• Synonyms: 1-[(3-Amino-4-chlorophenyl)sulfonyl]-3-pyrrolidinol

Database IDs

• MDL Number: MFCD13562329
• PubChem SID: 162053917
• PubChem CID: 53408201

CALCULATED PROPERTIES

• Acid pKa: 14.794007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.059832346
• LogD (pH = 7.4): 0.059847087
• Log P: 0.05984729
• Molar Refractivity: 66.3734 cm^3
• Polarizability: 25.994772 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false