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

C17H20ClFO4S — CID 25113737

IUPACethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC[C@H]1S(=O)(=O)[C@@H](C)c1ccc(F)cc1Cl
InChIInChI=1S/C17H20ClFO4S/c1-3-23-17(20)14-6-4-5-7-16(14)24(21,22)11(2)13-9-8-12(19)10-15(13)18/h6,8-11,16H,3-5,7H2,1-2H3/t11-,16+/m0/s1
InChIKeyLGURHLFOVULKNO-MEDUHNTESA-N
MW374.86 g/mol
LogP4.00
Rot. Bonds5

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

ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate (PubChem CID 25113737) has the molecular formula C17H20ClFO4S and a molecular weight of 374.86 g/mol. Its IUPAC name is ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate
PubChem CID25113737
Molecular FormulaC17H20ClFO4S
Molecular Weight374.86 g/mol
Exact Mass374.08
IUPAC Nameethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC[C@H]1S(=O)(=O)[C@@H](C)c1ccc(F)cc1Cl
InChIInChI=1S/C17H20ClFO4S/c1-3-23-17(20)14-6-4-5-7-16(14)24(21,22)11(2)13-9-8-12(19)10-15(13)18/h6,8-11,16H,3-5,7H2,1-2H3/t11-,16+/m0/s1
InChIKeyLGURHLFOVULKNO-MEDUHNTESA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate with MolForge

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Related Compounds

Ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026125
Ethyl 6-[(2,4-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026127
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 25113730
Ethyl 6-[(4-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567324
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
Ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567326
Ethyl 6-[(4-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567327
Ethyl 6-[(2,3-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567336
Ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567337
Ethyl 6-[(2,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567338
Ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567339

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate?
The IUPAC name of ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate (CID 25113737) is ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate is CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)[C@@H](C)c1ccc(F)cc1Cl.
What is the InChIKey of ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate?
The InChIKey is LGURHLFOVULKNO-MEDUHNTESA-N. The full InChI is InChI=1S/C17H20ClFO4S/c1-3-23-17(20)14-6-4-5-7-16(14)24(21,22)11(2)13-9-8-12(19)10-15(13)18/h6,8-11,16H,3-5,7H2,1-2H3/t11-,16+/m0/s1.
What are the key properties of ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate?
ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate has a molecular weight of 374.86 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate is sourced from PubChem (CID 25113737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).