4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carboxylic acid

• ChemBase ID: 25775
• Molecular Formular: C15H22O2S
• Molecular Mass: 266.39898
• Monoisotopic Mass: 266.13405094
• SMILES: c1(sc2c(c1)CCCCCCCCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)CCCCCCCCCC2
• InChI: InChI=1S/C15H22O2S/c16-15(17)14-11-12-9-7-5-3-1-2-4-6-8-10-13(12)18-14/h11H,1-10H2,(H,16,17)
• InChIKey: LNSQBMPERJWUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carboxylic acid
• IUPAC Traditional name: 4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carboxylic acid
• Synonyms: 4,5,6,7,8,9,10,11,12,13-Decahydrocyclododeca[b]-thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD03945184
• PubChem SID: 160989082
• PubChem CID: 5197440

CALCULATED PROPERTIES

• Acid pKa: 3.3695848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6791866
• LogD (pH = 7.4): 2.3854113
• Log P: 5.795816
• Molar Refractivity: 75.2304 cm^3
• Polarizability: 28.851503 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false