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

C15H16F2O5S — CID 67266812

IUPACmethyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2O5S/c1-22-15(19)14(9-3-2-4-10(18)7-9)23(20,21)11-5-6-12(16)13(17)8-11/h5-6,8-9,14H,2-4,7H2,1H3
InChIKeyQAIBAMQCPVLVJD-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.04
Rot. Bonds4

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

methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate (PubChem CID 67266812) has the molecular formula C15H16F2O5S and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
PubChem CID67266812
Molecular FormulaC15H16F2O5S
Molecular Weight346.35 g/mol
Exact Mass346.07
IUPAC Namemethyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
SMILESCOC(=O)C(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2O5S/c1-22-15(19)14(9-3-2-4-10(18)7-9)23(20,21)11-5-6-12(16)13(17)8-11/h5-6,8-9,14H,2-4,7H2,1H3
InChIKeyQAIBAMQCPVLVJD-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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-(3-oxocyclohexyl)acetate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate (CID 67266812) is methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate is COC(=O)C(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate?
The InChIKey is QAIBAMQCPVLVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O5S/c1-22-15(19)14(9-3-2-4-10(18)7-9)23(20,21)11-5-6-12(16)13(17)8-11/h5-6,8-9,14H,2-4,7H2,1H3.
What are the key properties of methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate?
methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate has a molecular weight of 346.35 g/mol, XLogP of 2.04, 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-(3-oxocyclohexyl)acetate is sourced from PubChem (CID 67266812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).