2-[(5-chlorothiophen-2-yl)methanesulfonyl]acetic acid

• ChemBase ID: 243067
• Molecular Formular: C7H7ClO4S2
• Molecular Mass: 254.71108
• Monoisotopic Mass: 253.94742838
• SMILES: S(=O)(=O)(Cc1sc(cc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1ccc(s1)Cl
• InChI: InChI=1S/C7H7ClO4S2/c8-6-2-1-5(13-6)3-14(11,12)4-7(9)10/h1-2H,3-4H2,(H,9,10)
• InChIKey: RJPVNCUCZOEJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chlorothiophen-2-yl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (5-chlorothiophen-2-yl)methanesulfonylacetic acid
• Synonyms: {[(5-chlorothien-2-yl)methyl]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD06373469
• PubChem SID: 164298977
• PubChem CID: 2535051

CALCULATED PROPERTIES

• Acid pKa: 3.4200897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87518746
• LogD (pH = 7.4): -2.204586
• Log P: 1.1931636
• Molar Refractivity: 51.3392 cm^3
• Polarizability: 21.411343 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.934

Product Information

• Purity: 95%