methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate

C16H19FO5S — CID 67266822

IUPACmethyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate
SMILESCOC(=O)C(C)(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FO5S/c1-16(15(19)22-2,11-4-3-5-13(18)10-11)23(20,21)14-8-6-12(17)7-9-14/h6-9,11H,3-5,10H2,1-2H3
InChIKeyXIJNJHFSZCGHKL-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate

methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate (PubChem CID 67266822) has the molecular formula C16H19FO5S and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate
PubChem CID67266822
Molecular FormulaC16H19FO5S
Molecular Weight342.39 g/mol
Exact Mass342.09
IUPAC Namemethyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate
SMILESCOC(=O)C(C)(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FO5S/c1-16(15(19)22-2,11-4-3-5-13(18)10-11)23(20,21)14-8-6-12(17)7-9-14/h6-9,11H,3-5,10H2,1-2H3
InChIKeyXIJNJHFSZCGHKL-UHFFFAOYSA-N
XLogP2.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate?
The IUPAC name of methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate (CID 67266822) is methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate is COC(=O)C(C)(C1CCCC(=O)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate?
The InChIKey is XIJNJHFSZCGHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO5S/c1-16(15(19)22-2,11-4-3-5-13(18)10-11)23(20,21)14-8-6-12(17)7-9-14/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate?
methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate has a molecular weight of 342.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate is sourced from PubChem (CID 67266822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).