ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

C16H18ClFO4S — CID 44567340

IUPACethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C16H18ClFO4S/c1-2-22-16(19)12-7-3-4-9-14(12)23(20,21)10-11-6-5-8-13(17)15(11)18/h5-8,14H,2-4,9-10H2,1H3
InChIKeyZNEIZVAADDECTA-UHFFFAOYSA-N
MW360.83 g/mol
LogP3.44
Rot. Bonds5

About ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (PubChem CID 44567340) has the molecular formula C16H18ClFO4S and a molecular weight of 360.83 g/mol. Its IUPAC name is ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
PubChem CID44567340
Molecular FormulaC16H18ClFO4S
Molecular Weight360.83 g/mol
Exact Mass360.06
IUPAC Nameethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C16H18ClFO4S/c1-2-22-16(19)12-7-3-4-9-14(12)23(20,21)10-11-6-5-8-13(17)15(11)18/h5-8,14H,2-4,9-10H2,1H3
InChIKeyZNEIZVAADDECTA-UHFFFAOYSA-N
XLogP3.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate
CID 25113737
Methyl 3-(3-chloro-4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44422757
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (CID 44567340) is ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Cc1cccc(Cl)c1F.
What is the InChIKey of ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The InChIKey is ZNEIZVAADDECTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO4S/c1-2-22-16(19)12-7-3-4-9-14(12)23(20,21)10-11-6-5-8-13(17)15(11)18/h5-8,14H,2-4,9-10H2,1H3.
What are the key properties of ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate has a molecular weight of 360.83 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 44567340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).