ethyl 4-(5-chlorothiophene-2-sulfonamido)butanoate

• ChemBase ID: 237109
• Molecular Formular: C10H14ClNO4S2
• Molecular Mass: 311.80546
• Monoisotopic Mass: 311.00527761
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)NCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCNS(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C10H14ClNO4S2/c1-2-16-9(13)4-3-7-12-18(14,15)10-6-5-8(11)17-10/h5-6,12H,2-4,7H2,1H3
• InChIKey: LFYKARGWNYBPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(5-chlorothiophene-2-sulfonamido)butanoate
• IUPAC Traditional name: ethyl 4-(5-chlorothiophene-2-sulfonamido)butanoate
• Synonyms: ethyl 4-{[(5-chlorothien-2-yl)sulfonyl]amino}butanoate

Database IDs

• MDL Number: MFCD02556240
• PubChem SID: 164293019
• PubChem CID: 2080625

CALCULATED PROPERTIES

• Acid pKa: 8.211983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0250444
• LogD (pH = 7.4): 1.9710878
• Log P: 2.0257905
• Molar Refractivity: 68.3997 cm^3
• Polarizability: 28.243483 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%