ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate

C17H19ClF2O4S — CID 44593512

IUPACethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)C(CF)c1ccc(F)cc1Cl
InChIInChI=1S/C17H19ClF2O4S/c1-2-24-17(21)13-5-3-4-6-15(13)25(22,23)16(10-19)12-8-7-11(20)9-14(12)18/h5,7-9,15-16H,2-4,6,10H2,1H3
InChIKeyRIXSUKZAANUDAM-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.95
Rot. Bonds6

About ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate

ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate (PubChem CID 44593512) has the molecular formula C17H19ClF2O4S and a molecular weight of 392.85 g/mol. Its IUPAC name is ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate
PubChem CID44593512
Molecular FormulaC17H19ClF2O4S
Molecular Weight392.85 g/mol
Exact Mass392.07
IUPAC Nameethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)C(CF)c1ccc(F)cc1Cl
InChIInChI=1S/C17H19ClF2O4S/c1-2-24-17(21)13-5-3-4-6-15(13)25(22,23)16(10-19)12-8-7-11(20)9-14(12)18/h5,7-9,15-16H,2-4,6,10H2,1H3
InChIKeyRIXSUKZAANUDAM-UHFFFAOYSA-N
XLogP3.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate (CID 44593512) is ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)C(CF)c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate?
The InChIKey is RIXSUKZAANUDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2O4S/c1-2-24-17(21)13-5-3-4-6-15(13)25(22,23)16(10-19)12-8-7-11(20)9-14(12)18/h5,7-9,15-16H,2-4,6,10H2,1H3.
What are the key properties of ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate?
ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate has a molecular weight of 392.85 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate is sourced from PubChem (CID 44593512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).