1-(benzenesulfonyl)-1H-pyrrole-3-sulfonyl chloride

• ChemBase ID: 22403
• Molecular Formular: C10H8ClNO4S2
• Molecular Mass: 305.75782
• Monoisotopic Mass: 304.95832742
• SMILES: n1(cc(cc1)S(=O)(=O)Cl)S(=O)(=O)c1ccccc1
• Canonical SMILES: ClS(=O)(=O)c1ccn(c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H8ClNO4S2/c11-17(13,14)10-6-7-12(8-10)18(15,16)9-4-2-1-3-5-9/h1-8H
• InChIKey: NICPBODIXJSKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-pyrrole-3-sulfonyl chloride
• IUPAC Traditional name: 1-(benzenesulfonyl)pyrrole-3-sulfonyl chloride
• Synonyms: 1-(Phenylsulfonyl)pyrrole-3-sulfonyl chloride

Database IDs

• CAS Number: 881406-26-4
• MDL Number: MFCD09835516
• PubChem SID: 160985710
• PubChem CID: 45075634

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.928807
• LogD (pH = 7.4): 1.928807
• Log P: 1.928807
• Molar Refractivity: 68.0313 cm^3
• Polarizability: 27.923391 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%