S-(4-chlorophenyl)-2-hydroxyethane-1-sulfonamido

• ChemBase ID: 43586
• Molecular Formular: C8H10ClNO3S
• Molecular Mass: 235.6879
• Monoisotopic Mass: 235.00699187
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H10ClNO3S/c9-7-1-3-8(4-2-7)14(12,13)10-5-6-11/h1-4,10-11H,5-6H2
• InChIKey: YVBGMEBFJFYGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-chlorophenyl)-2-hydroxyethane-1-sulfonamido
• IUPAC Traditional name: S-(4-chlorophenyl)-2-hydroxyethanesulfonamido
• Synonyms: 4-Chloro-N-(2-hydroxyethyl)benzenesulfonamide

Database IDs

• CAS Number: 6419-69-8
• MDL Number: MFCD01185491
• PubChem SID: 162048349
• PubChem CID: 286205

CALCULATED PROPERTIES

• Acid pKa: 9.625081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7168665
• LogD (pH = 7.4): 0.7146114
• Log P: 0.71689534
• Molar Refractivity: 54.2097 cm^3
• Polarizability: 21.885746 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%