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

• ChemBase ID: 49017
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(c1c(cc(N2CC(CC2)O)cc1)N)C
• Canonical SMILES: OC1CCN(C1)c1ccc(c(c1)N)S(=O)(=O)C
• InChI: InChI=1S/C11H16N2O3S/c1-17(15,16)11-3-2-8(6-10(11)12)13-5-4-9(14)7-13/h2-3,6,9,14H,4-5,7,12H2,1H3
• InChIKey: YZSHVCKRSZJSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-methanesulfonylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(3-amino-4-methanesulfonylphenyl)pyrrolidin-3-ol
• Synonyms: 1-[3-Amino-4-(methylsulfonyl)phenyl]-3-pyrrolidinol

Database IDs

• MDL Number: MFCD13562240
• PubChem SID: 162053780
• PubChem CID: 53408251

CALCULATED PROPERTIES

• Acid pKa: 14.832619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.649277
• LogD (pH = 7.4): -0.6492285
• Log P: -0.64922786
• Molar Refractivity: 68.0495 cm^3
• Polarizability: 25.88618 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false