4-(pyrrolidine-1-sulfonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 83174
• Molecular Formular: C10H12ClNO4S2
• Molecular Mass: 309.78958
• Monoisotopic Mass: 308.98962755
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: O=S(=O)(c1ccc(cc1)S(=O)(=O)Cl)N1CCCC1
• InChI: InChI=1S/C10H12ClNO4S2/c11-17(13,14)9-3-5-10(6-4-9)18(15,16)12-7-1-2-8-12/h3-6H,1-2,7-8H2
• InChIKey: ZXYZKIFFWKXROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-sulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(pyrrolidine-1-sulfonyl)benzenesulfonyl chloride
• Synonyms: 4-(pyrrolidine-1-sulfonyl)-benzenesulfonyl chloride; 4-(pyrrolidin-1-ylsulfonyl)benzenesulfonyl chloride; 4-(Pyrrolidin-1-ylsulphonyl)benzenesulphonyl chloride

Database IDs

• CAS Number: 165669-32-9
• MDL Number: MFCD03407360
• PubChem SID: 162070293
• PubChem CID: 2779793

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3787292
• LogD (pH = 7.4): 1.3787292
• Log P: 1.3787292
• Molar Refractivity: 69.7445 cm^3
• Polarizability: 28.419928 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.0010

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; TECH