2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid

C14H15FO5S — CID 172716484

IUPAC2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid
SMILESO=C1CCCC(C(C(=O)O)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C14H15FO5S/c15-10-4-6-12(7-5-10)21(19,20)13(14(17)18)9-2-1-3-11(16)8-9/h4-7,9,13H,1-3,8H2,(H,17,18)
InChIKeyFXVQKSYSDOMGOF-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.81
Rot. Bonds4

About 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid

2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid (PubChem CID 172716484) has the molecular formula C14H15FO5S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid
PubChem CID172716484
Molecular FormulaC14H15FO5S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid
SMILESO=C1CCCC(C(C(=O)O)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C14H15FO5S/c15-10-4-6-12(7-5-10)21(19,20)13(14(17)18)9-2-1-3-11(16)8-9/h4-7,9,13H,1-3,8H2,(H,17,18)
InChIKeyFXVQKSYSDOMGOF-UHFFFAOYSA-N
XLogP1.81
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Phenyl(phenylsulfonyl)acetic acid
CID 275598
3-(4-Fluorophenyl)-3-phenylmercapto-propionic acid
CID 10423574
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
CID 135019281
7-(4-Fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047825
3-(2-Fluorophenyl)-3-phenylmercapto-propionic acid
CID 54386794
4-[[4-(Trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid
CID 58292108
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclopentyl)-acetic acid methyl ester
CID 67266687
Methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67266805
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266812
Methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate
CID 67266822
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclohexyl)-acetic acid methyl ester
CID 67266827
Methyl 2-fluoro-2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266841

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid (CID 172716484) is 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid is O=C1CCCC(C(C(=O)O)S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid?
The InChIKey is FXVQKSYSDOMGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO5S/c15-10-4-6-12(7-5-10)21(19,20)13(14(17)18)9-2-1-3-11(16)8-9/h4-7,9,13H,1-3,8H2,(H,17,18).
What are the key properties of 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid?
2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid has a molecular weight of 314.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetic acid is sourced from PubChem (CID 172716484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).