Basic information
- CAS
690646-08-3- Standard SMILES
O=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1- InChIKey
XHMNTFYHXUBTJX-UHFFFAOYSA-N- Molecular formula
- C13H15ClFNO4S
- Average molar mass
- 335.78 g/mol
- Monoisotopic mass
- 335.039435
Names & identifiers
- Preferred name
- 1-{[(3-Chloro-4-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid
- IUPAC
- 1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
- English name
- 1-([(3-Chloro-4-fluorophenyl)sulfonyl]amino)cyclohexanecarboxylic acid
- Molecular formula
- C13H15ClFNO4S
- Molecular weight
- 335.78
Names & synonyms
690646-08-31-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid1-((3-chloro-4-fluorophenyl)sulfonamido)cyclohexane-1-carboxylic acid1-(3-chloro-4-fluorophenylsulfonamido)cyclohexanecarboxylic acid1-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acidCyclohexanecarboxylicacid, 1-[[(3-chloro-4-fluorophenyl)sulfonyl]amino]-SMR0000776741-([(3-CHLORO-4-FLUOROPHENYL)SULFONYL]AMINO)CYCLOHEXANECARBOXYLIC ACIDCBKinase1_007690CBKinase1_020090MLS000064798MLS002546889
Show more names
CYCLOHEXANECARBOXYLIC ACID, 1-[[(3-CHLORO-4-FLUOROPHENYL)SULFONYL]AMINO]-
CHEMBL1328899DTXSID70359577HMS2441I04AKOS000813241BRD-K83135386-001-01-1F9995-06371-(3-Chloro-4-fluorobenzene-1-sulfonamido)cyclohexane-1-carboxylic acid
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 487
Physicochemical properties
- Boiling point
- 506.7 · 506.7±60.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 3.39 · 3.39±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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