4-(chlorosulfonyl)-1-ethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 259716
• Molecular Formular: C7H8ClNO4S
• Molecular Mass: 237.66072
• Monoisotopic Mass: 236.98625642
• SMILES: c1(S(=O)(=O)Cl)cc(n(c1)CC)C(=O)O
• Canonical SMILES: CCn1cc(cc1C(=O)O)S(=O)(=O)Cl
• InChI: InChI=1S/C7H8ClNO4S/c1-2-9-4-5(14(8,12)13)3-6(9)7(10)11/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: MCCVITQSMUEWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)-1-ethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-1-ethylpyrrole-2-carboxylic acid
• Synonyms: 4-(chlorosulfonyl)-1-ethyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22578749
• PubChem SID: 164315626
• PubChem CID: 71758707

CALCULATED PROPERTIES

• Acid pKa: 3.3559475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9721356
• LogD (pH = 7.4): -2.2561345
• Log P: 1.157501
• Molar Refractivity: 51.79 cm^3
• Polarizability: 20.257 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.317

Product Information

• Purity: 95%