pyrrolidine-1-sulfonyl chloride

• ChemBase ID: 18328
• Molecular Formular: C4H8ClNO2S
• Molecular Mass: 169.62982
• Monoisotopic Mass: 168.99642718
• SMILES: S(=O)(=O)(N1CCCC1)Cl
• Canonical SMILES: ClS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C4H8ClNO2S/c5-9(7,8)6-3-1-2-4-6/h1-4H2
• InChIKey: JRIQCVWTPGVBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-1-sulfonyl chloride
• IUPAC Traditional name: pyrrolidine-1-sulfonyl chloride
• Synonyms: Pyrrolidine-1-sulfonyl chloride

Database IDs

• CAS Number: 1689-02-7
• MDL Number: MFCD07801104
• PubChem SID: 160981635
• PubChem CID: 6483902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20211793
• LogD (pH = 7.4): 0.20211793
• Log P: 0.20211793
• Molar Refractivity: 36.2123 cm^3
• Polarizability: 14.738771 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.401

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%