methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate

C15H15F3O5S — CID 67267853

IUPACmethyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(F)(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H15F3O5S/c1-23-14(20)15(18,9-3-2-4-10(19)7-9)24(21,22)11-5-6-12(16)13(17)8-11/h5-6,8-9H,2-4,7H2,1H3
InChIKeyPCCGWVSACZJLLQ-UHFFFAOYSA-N
MW364.34 g/mol
LogP2.34
Rot. Bonds4

About methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate

methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate (PubChem CID 67267853) has the molecular formula C15H15F3O5S and a molecular weight of 364.34 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate
PubChem CID67267853
Molecular FormulaC15H15F3O5S
Molecular Weight364.34 g/mol
Exact Mass364.06
IUPAC Namemethyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(F)(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H15F3O5S/c1-23-14(20)15(18,9-3-2-4-10(19)7-9)24(21,22)11-5-6-12(16)13(17)8-11/h5-6,8-9H,2-4,7H2,1H3
InChIKeyPCCGWVSACZJLLQ-UHFFFAOYSA-N
XLogP2.34
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate (CID 67267853) is methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate is COC(=O)C(F)(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate?
The InChIKey is PCCGWVSACZJLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O5S/c1-23-14(20)15(18,9-3-2-4-10(19)7-9)24(21,22)11-5-6-12(16)13(17)8-11/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate?
methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate has a molecular weight of 364.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate is sourced from PubChem (CID 67267853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).