[(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate

C15H16F2O5S — CID 172797600

IUPAC[(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
SMILESCC(=O)OC(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2O5S/c1-9(18)22-15(10-3-2-4-11(19)7-10)23(20,21)12-5-6-13(16)14(17)8-12/h5-6,8,10,15H,2-4,7H2,1H3
InChIKeyQKPLSGVLLJBPBY-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.39
Rot. Bonds4

About [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate

[(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate (PubChem CID 172797600) has the molecular formula C15H16F2O5S and a molecular weight of 346.35 g/mol. Its IUPAC name is [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate.

Molecular Properties

Compound Name[(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
PubChem CID172797600
Molecular FormulaC15H16F2O5S
Molecular Weight346.35 g/mol
Exact Mass346.07
IUPAC Name[(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
SMILESCC(=O)OC(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2O5S/c1-9(18)22-15(10-3-2-4-11(19)7-10)23(20,21)12-5-6-13(16)14(17)8-12/h5-6,8,10,15H,2-4,7H2,1H3
InChIKeyQKPLSGVLLJBPBY-UHFFFAOYSA-N
XLogP2.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
2-((3-(Trifluoromethyl)phenyl)sulfonyl)ethyl benzenepropanoate
CID 21583019
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
CID 16755364
Ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate
CID 23047902
Ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 58198697
Methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291824
Ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291922
Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248

Frequently Asked Questions

What is the IUPAC name of [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate?
The IUPAC name of [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate (CID 172797600) is [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate.
What is the SMILES notation for [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate?
The canonical SMILES for [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate is CC(=O)OC(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate?
The InChIKey is QKPLSGVLLJBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O5S/c1-9(18)22-15(10-3-2-4-11(19)7-10)23(20,21)12-5-6-13(16)14(17)8-12/h5-6,8,10,15H,2-4,7H2,1H3.
What are the key properties of [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate?
[(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate has a molecular weight of 346.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate is sourced from PubChem (CID 172797600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).