4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 13828
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: S(=O)(=O)(c1ccc(N2C(=O)CCC2)cc1)Cl
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO3S/c11-16(14,15)9-5-3-8(4-6-9)12-7-1-2-10(12)13/h3-6H,1-2,7H2
• InChIKey: OUAVTZYGHGCCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
• Synonyms: 4-(2-Oxo-1-pyrrolidinyl)benzenesulfonyl chloride; 4-(2-oxo-1-pyrrolidinyl)benzenesulfonyl chloride; 4-(2-Oxo-pyrrolidin-1-yl)-benzenesulfonyl chloride; 4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonyl chloride; 4-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride

Database IDs

• CAS Number: 112539-09-0
• MDL Number: MFCD00219329
• PubChem SID: 160977135
• PubChem CID: 2794593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2483282
• LogD (pH = 7.4): 1.2483282
• Log P: 1.2483282
• Molar Refractivity: 61.1264 cm^3
• Polarizability: 24.280462 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 104-105°C
• Hydrophobicity(logP): 0.13

Safety Information

• Storage Warning: Air & Moisture Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%