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

• ChemBase ID: 274101
• Molecular Formular: C10H12ClNO4S2
• Molecular Mass: 309.78958
• Monoisotopic Mass: 308.98962755
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(S(=O)(=O)Cl)ccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)S(=O)(=O)Cl)N1CCCC1
• InChI: InChI=1S/C10H12ClNO4S2/c11-17(13,14)9-4-3-5-10(8-9)18(15,16)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2
• InChIKey: NZUPUGDVCOVWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-sulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(pyrrolidine-1-sulfonyl)benzenesulfonyl chloride
• Synonyms: 3-(pyrrolidine-1-sulfonyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD08444952
• PubChem SID: 164330011
• PubChem CID: 16228383

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: 28.419275 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%