4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid

C13H17FO5S — CID 154715562

IUPAC4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid
SMILESCc1ccc(S(=O)(=O)OCCC(F)CCC(=O)O)cc1
InChIInChI=1S/C13H17FO5S/c1-10-2-5-12(6-3-10)20(17,18)19-9-8-11(14)4-7-13(15)16/h2-3,5-6,11H,4,7-9H2,1H3,(H,15,16)
InChIKeyVBSYZBZLCPSBMK-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.29
Rot. Bonds8

About 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid

4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid (PubChem CID 154715562) has the molecular formula C13H17FO5S and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid.

Molecular Properties

Compound Name4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid
PubChem CID154715562
Molecular FormulaC13H17FO5S
Molecular Weight304.34 g/mol
Exact Mass304.08
IUPAC Name4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid
SMILESCc1ccc(S(=O)(=O)OCCC(F)CCC(=O)O)cc1
InChIInChI=1S/C13H17FO5S/c1-10-2-5-12(6-3-10)20(17,18)19-9-8-11(14)4-7-13(15)16/h2-3,5-6,11H,4,7-9H2,1H3,(H,15,16)
InChIKeyVBSYZBZLCPSBMK-UHFFFAOYSA-N
XLogP2.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Sulfamoylphenyl)propanoic acid
CID 3161908
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
2-(4-(Fluorosulfonyl)phenyl)acetic acid
CID 308772
3-[4-(Chlorosulfonyl)phenyl]propanoic acid
CID 2757915
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
3-(4-Sulfophenyl)butyrate
CID 46173017
8-(4-Sulfophenyl)nonanoic acid
CID 102066155
C11-Sulfophenyl alkyl carboxylic acid
CID 101056938
8-(4-Sulfophenyl)octanoic acid
CID 53987276
10-(4-Sulfophenyl)decanoic acid
CID 100942782
4-Oxocyclohexyl 4-methylbenzenesulfonate
CID 282076

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid?
The IUPAC name of 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid (CID 154715562) is 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid.
What is the SMILES notation for 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid?
The canonical SMILES for 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid is Cc1ccc(S(=O)(=O)OCCC(F)CCC(=O)O)cc1.
What is the InChIKey of 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid?
The InChIKey is VBSYZBZLCPSBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5S/c1-10-2-5-12(6-3-10)20(17,18)19-9-8-11(14)4-7-13(15)16/h2-3,5-6,11H,4,7-9H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid?
4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid has a molecular weight of 304.34 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid is sourced from PubChem (CID 154715562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).