2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone

C15H18F2O4S — CID 162413319

IUPAC2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C15H18F2O4S/c1-21-12-4-2-11(3-5-12)14(18)10-22(19,20)13-6-8-15(16,17)9-7-13/h2-5,13H,6-10H2,1H3
InChIKeyQOKGWBAKRQSJQJ-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.87
Rot. Bonds5

About 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone

2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone (PubChem CID 162413319) has the molecular formula C15H18F2O4S and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone
PubChem CID162413319
Molecular FormulaC15H18F2O4S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C15H18F2O4S/c1-21-12-4-2-11(3-5-12)14(18)10-22(19,20)13-6-8-15(16,17)9-7-13/h2-5,13H,6-10H2,1H3
InChIKeyQOKGWBAKRQSJQJ-UHFFFAOYSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate
CID 10707192
2-(4-Methoxyphenyl)-2-oxoethyl thiocyanate
CID 5024568
4H-Thiopyran-4-one, tetrahydro-3,5-bis(p-methoxybenzylidene)-, 1,1-dioxide
CID 286326
2-Mercapto-1-(4-methoxyphenyl)ethanone
CID 15721949
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
(Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 52948024
Ethanone, 1-(4-(4-(methylsulfonyl)phenoxy)phenyl)-
CID 514879
S-ethyl 4-methoxybenzenecarbothioate
CID 480029
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-, 1,1-dioxide, (Z)-
CID 6449208

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone (CID 162413319) is 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CS(=O)(=O)C2CCC(F)(F)CC2)cc1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone?
The InChIKey is QOKGWBAKRQSJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O4S/c1-21-12-4-2-11(3-5-12)14(18)10-22(19,20)13-6-8-15(16,17)9-7-13/h2-5,13H,6-10H2,1H3.
What are the key properties of 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone?
2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone has a molecular weight of 332.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)sulfonyl-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 162413319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).