11-Heptylsulfonylundecanoic acid
Basic information
- CAS
5454-92-2- Standard SMILES
CCCCCCCS(=O)(=O)CCCCCCCCCCC(=O)O- InChIKey
TWEZVRNZCWQOQU-UHFFFAOYSA-N- Molecular formula
- C18H36O4S
- Average molar mass
- 348.5 g/mol
- Monoisotopic mass
- 348.2334308
Names & identifiers
- Preferred name
- 11-Heptylsulfonylundecanoic acid
- IUPAC
- 11-heptylsulfonylundecanoic acid
- English name
- 11-heptylsulfonylundecanoic acid
- Molecular formula
- C18H36O4S
- Molecular weight
- 348.54
Names & synonyms
5454-92-211-heptylsulfonylundecanoic acidNSC23330DTXSID20281879NSC-2333011-(HEPTANE-1-SULFONYL)UNDECANOIC ACIDUndecanoic acid, 11-(heptylsulfonyl)-
Database identifiers
- CAS
5454-92-2- PubChem CID
- 229563
- DTXSID
DTXSID20281879
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 17
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Melting point
- 110 · 110-111 °C
- Boiling point
- 520.7 · 520.7±23.0 °C(Predicted)
- Density
- 1.021 · 1.021±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
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Compound notes
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