2-hydroxy-S-phenylethane-1-sulfonamido

• ChemBase ID: 43590
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1ccccc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H11NO3S/c10-7-6-9-13(11,12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
• InChIKey: QHUJTQAJBPYVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-S-phenylethane-1-sulfonamido
• IUPAC Traditional name: 2-hydroxy-S-phenylethane-1-sulfonamido; 2-hydroxy-S-phenylethanesulfonamido
• Synonyms: N-(2-Hydroxyethyl)benzenesulfonamide

Database IDs

• CAS Number: 59724-42-4
• MDL Number: MFCD00456926
• PubChem SID: 162048353
• PubChem CID: 1722145

CALCULATED PROPERTIES

• Acid pKa: 10.178092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11284257
• LogD (pH = 7.4): 0.112209864
• Log P: 0.112850636
• Molar Refractivity: 49.4049 cm^3
• Polarizability: 19.944418 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%