2-[4-(propane-1-sulfonyl)phenyl]acetic acid

• ChemBase ID: 245985
• Molecular Formular: C11H14O4S
• Molecular Mass: 242.29146
• Monoisotopic Mass: 242.06127993
• SMILES: S(=O)(=O)(c1ccc(CC(=O)O)cc1)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C11H14O4S/c1-2-7-16(14,15)10-5-3-9(4-6-10)8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
• InChIKey: LXQVTUDLBIWZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propane-1-sulfonyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(propane-1-sulfonyl)phenyl]acetic acid
• Synonyms: 2-[4-(propane-1-sulfonyl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD12170869
• PubChem SID: 164301895
• PubChem CID: 21094080

CALCULATED PROPERTIES

• Acid pKa: 3.3330722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.66860306
• LogD (pH = 7.4): -1.936061
• Log P: 1.4828222
• Molar Refractivity: 60.5588 cm^3
• Polarizability: 24.22396 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%