3-[(1S)-1-hydroxyethyl]benzene-1-sulfonamide

• ChemBase ID: 235211
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1cc([C@@H](O)C)ccc1)N
• Canonical SMILES: C[C@@H](c1cccc(c1)S(=O)(=O)N)O
• InChI: InChI=1S/C8H11NO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-6,10H,1H3,(H2,9,11,12)/t6-/m0/s1
• InChIKey: PTCFLPVOXDDUJB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-1-hydroxyethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-[(1S)-1-hydroxyethyl]benzenesulfonamide
• Synonyms: 3-[(1S)-1-hydroxyethyl]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18842663
• PubChem SID: 164291121
• PubChem CID: 51698383

CALCULATED PROPERTIES

• Acid pKa: 10.160338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22849344
• LogD (pH = 7.4): 0.22783436
• Log P: 0.22850184
• Molar Refractivity: 49.4506 cm^3
• Polarizability: 19.937927 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.424

Product Information

• Purity: 95%