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

• ChemBase ID: 253581
• Molecular Formular: C5H4ClNO4S
• Molecular Mass: 209.60756
• Monoisotopic Mass: 208.95495629
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1[nH]cc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H4ClNO4S/c6-12(10,11)3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
• InChIKey: ALUJALXDRRFASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13624217
• PubChem SID: 164309491
• PubChem CID: 43217723

CALCULATED PROPERTIES

• Acid pKa: 3.570239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3451439
• LogD (pH = 7.4): -2.7275515
• Log P: 0.577017
• Molar Refractivity: 42.1447 cm^3
• Polarizability: 16.732342 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.225

Product Information

• Purity: 95%