4-[(1R,2S)-2-phenylcyclopropyl]benzene-1,3-dicarboxylic acid

• ChemBase ID: 180771
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: [C@@H]1([C@H](C1)c1ccccc1)c1c(cc(C(=O)O)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1[C@@H]1C[C@@H]1c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H14O4/c18-16(19)11-6-7-12(15(8-11)17(20)21)14-9-13(14)10-4-2-1-3-5-10/h1-8,13-14H,9H2,(H,18,19)(H,20,21)/t13-,14+/m1/s1
• InChIKey: LDZSEYODZHZOHF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2S)-2-phenylcyclopropyl]benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 4-[(1R,2S)-2-phenylcyclopropyl]benzene-1,3-dicarboxylic acid

Database IDs

• PubChem SID: 164236681
• PubChem CID: 11871963

CALCULATED PROPERTIES

• Acid pKa: 3.6121485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5047582
• LogD (pH = 7.4): -2.7492747
• Log P: 3.4905179
• Molar Refractivity: 77.6026 cm^3
• Polarizability: 29.22209 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds