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

• ChemBase ID: 115702
• Molecular Formular: C11H14O4S
• Molecular Mass: 242.29146
• Monoisotopic Mass: 242.06127993
• SMILES: S(=O)(=O)(c1ccc(CC(=O)O)cc1)C(C)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C11H14O4S/c1-8(2)16(14,15)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: DNYIDVSDKGJLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986718
• PubChem SID: 162101360
• PubChem CID: 30545073

CALCULATED PROPERTIES

• Acid pKa: 3.5371182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42689812
• LogD (pH = 7.4): -1.8349005
• Log P: 1.529064
• Molar Refractivity: 60.3706 cm^3
• Polarizability: 24.223839 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Partition Coefficient: 2.016
• Hydrophobicity(logP): 0.611

Product Information

• Purity: 95%; 95+%