2-benzenesulfonamidoethane-1-sulfonyl chloride

• ChemBase ID: 236121
• Molecular Formular: C8H10ClNO4S2
• Molecular Mass: 283.7523
• Monoisotopic Mass: 282.97397749
• SMILES: S(=O)(=O)(NCCS(=O)(=O)Cl)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCCS(=O)(=O)Cl
• InChI: InChI=1S/C8H10ClNO4S2/c9-15(11,12)7-6-10-16(13,14)8-4-2-1-3-5-8/h1-5,10H,6-7H2
• InChIKey: ANWLSTPEYWXYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamidoethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-benzenesulfonamidoethanesulfonyl chloride
• Synonyms: 2-benzenesulfonamidoethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22369807
• PubChem SID: 164292031
• PubChem CID: 71755643

CALCULATED PROPERTIES

• Acid pKa: 9.981193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.588627
• LogD (pH = 7.4): 0.5876319
• Log P: 0.5886397
• Molar Refractivity: 61.3706 cm^3
• Polarizability: 25.527184 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -0.077

Product Information

• Purity: 95%