3-(4-methanesulfonylphenoxy)benzoic acid

• ChemBase ID: 22487
• Molecular Formular: C14H12O5S
• Molecular Mass: 292.30708
• Monoisotopic Mass: 292.04054448
• SMILES: C(=O)(c1cc(ccc1)Oc1ccc(cc1)S(=O)(=O)C)O
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H12O5S/c1-20(17,18)13-7-5-11(6-8-13)19-12-4-2-3-10(9-12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: RGDRGEDGYDZTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenoxy)benzoic acid
• IUPAC Traditional name: 3-(4-methanesulfonylphenoxy)benzoic acid
• Synonyms: 3-[4-(Methylsulphonyl)phenoxy]benzoic acid; 3-[(4-Methylsulfonyl)phenoxy]benzoic acid

Database IDs

• MDL Number: MFCD09264550
• PubChem SID: 160985794
• PubChem CID: 26598167

CALCULATED PROPERTIES

• Acid pKa: 3.823636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29205415
• LogD (pH = 7.4): -1.2799438
• Log P: 1.9714245
• Molar Refractivity: 73.5586 cm^3
• Polarizability: 28.999521 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 163 oC; 160-163°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false