4-methoxy-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 28597
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H14ClNO4S/c1-18-11-5-4-9(19(13,16)17)8-10(11)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: HEXKGFPPFKNFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-3-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
• Synonyms: 4-Methoxy-3-(pyrrolidin-1-ylcarbonyl)-benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09972052
• PubChem SID: 160991904
• PubChem CID: 17608994

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4656672
• LogD (pH = 7.4): 1.4656675
• Log P: 1.4656675
• Molar Refractivity: 73.1282 cm^3
• Polarizability: 28.467299 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false