4-(1,3-dithiolan-2-yl)benzoic acid

• ChemBase ID: 244796
• Molecular Formular: C10H10O2S2
• Molecular Mass: 226.3152
• Monoisotopic Mass: 226.01222156
• SMILES: C1(SCCS1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1SCCS1
• InChI: InChI=1S/C10H10O2S2/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: TUFUEXHGSDXLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithiolan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-dithiolan-2-yl)benzoic acid
• Synonyms: 4-(1,3-dithiolan-2-yl)benzoic acid

Database IDs

• CAS Number: 101033-03-8
• MDL Number: MFCD06254774
• PubChem SID: 164300706
• PubChem CID: 2474270

CALCULATED PROPERTIES

• Acid pKa: 4.0637417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.248689
• LogD (pH = 7.4): -0.42429852
• Log P: 2.6970775
• Molar Refractivity: 61.1976 cm^3
• Polarizability: 23.581114 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.398

Product Information

• Purity: 95%