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

C16H19FO4S — CID 44567325

IUPACethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C16H19FO4S/c1-2-21-16(18)13-8-4-6-10-15(13)22(19,20)11-12-7-3-5-9-14(12)17/h3,5,7-9,15H,2,4,6,10-11H2,1H3
InChIKeyDMBWXEYLFQLXDP-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.78
Rot. Bonds5

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

ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (PubChem CID 44567325) has the molecular formula C16H19FO4S and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
PubChem CID44567325
Molecular FormulaC16H19FO4S
Molecular Weight326.39 g/mol
Exact Mass326.10
IUPAC Nameethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C16H19FO4S/c1-2-21-16(18)13-8-4-6-10-15(13)22(19,20)11-12-7-3-5-9-14(12)17/h3,5,7-9,15H,2,4,6,10-11H2,1H3
InChIKeyDMBWXEYLFQLXDP-UHFFFAOYSA-N
XLogP2.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
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
3-(4-Fluoro-phenyl)-8-thia-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44395805
Ethyl 6-[(4-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567324
Ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567326
Ethyl 6-[(4-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567327
Ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567339

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (CID 44567325) is ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccccc1F.
What is the InChIKey of ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The InChIKey is DMBWXEYLFQLXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4S/c1-2-21-16(18)13-8-4-6-10-15(13)22(19,20)11-12-7-3-5-9-14(12)17/h3,5,7-9,15H,2,4,6,10-11H2,1H3.
What are the key properties of ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 44567325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).