Cyclohexanecarboxylic acid, 1-(phenylsulfonyl)-, methyl ester
Basic information
- CAS
160790-19-2- Standard SMILES
COC(=O)C1(S(=O)(=O)c2ccccc2)CCCCC1- InChIKey
QKXWKAIGVBVCPM-UHFFFAOYSA-N- Molecular formula
- C14H18O4S
- Average molar mass
- 282.36 g/mol
- Monoisotopic mass
- 282.09258022
Names & identifiers
- Preferred name
- Cyclohexanecarboxylic acid, 1-(phenylsulfonyl)-, methyl ester
- IUPAC
- methyl 1-(benzenesulfonyl)cyclohexane-1-carboxylate
- English name
- methyl 1-(benzenesulfonyl)cyclohexane-1-carboxylate
- Molecular formula
- C14H18O4S
- Molecular weight
- 282.36
Names & synonyms
160790-19-2methyl 1-(benzenesulfonyl)cyclohexane-1-carboxylateCyclohexanecarboxylic acid, 1-(phenylsulfonyl)-, methyl estermethyl 1-(phenylsulfonyl)cyclohexane-1-carboxylateDTXSID40167005
Database identifiers
- CAS
160790-19-2- PubChem CID
- 93583
- DTXSID
DTXSID40167005- Nikkaji
- J667.580H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 409
Experimental & physicochemical properties
LogP2.3
Physicochemical properties
- Melting point
- 114.5 °C · 114.5 °C
- Boiling point
- 431.9 · 431.9±37.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
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Related reactions
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Compound notes
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