6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid

C15H19F3O5S — CID 167254412

IUPAC6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
SMILESCOC(CCCCC(=O)O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O5S/c1-23-12(4-2-3-5-14(19)20)10-24(21,22)13-8-6-11(7-9-13)15(16,17)18/h6-9,12H,2-5,10H2,1H3,(H,19,20)
InChIKeyKPADCJIVSGRBQF-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.14
Rot. Bonds9

About 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid

6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid (PubChem CID 167254412) has the molecular formula C15H19F3O5S and a molecular weight of 368.37 g/mol. Its IUPAC name is 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid.

Molecular Properties

Compound Name6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
PubChem CID167254412
Molecular FormulaC15H19F3O5S
Molecular Weight368.37 g/mol
Exact Mass368.09
IUPAC Name6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
SMILESCOC(CCCCC(=O)O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O5S/c1-23-12(4-2-3-5-14(19)20)10-24(21,22)13-8-6-11(7-9-13)15(16,17)18/h6-9,12H,2-5,10H2,1H3,(H,19,20)
InChIKeyKPADCJIVSGRBQF-UHFFFAOYSA-N
XLogP3.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Mesylphenylacetic acid
CID 572345
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
4-(Trifluoromethylsulfony)phenylacetic acid
CID 40427164
2-(4-Difluoromethanesulfonylphenyl)acetic acid
CID 53621890
2-[4-(2,2-Difluoroethanesulfonyl)phenyl]acetic acid
CID 54594523
Methyl 3-((4-trifluoromethylphenyl)sulfonyl)propanoate
CID 106584531
[2-(4-Methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate
CID 135036954
4-Fluoro-8-(4-methylphenyl)sulfonyloxyoctanoic acid
CID 154715561
4-Fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 154715562
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid?
The IUPAC name of 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid (CID 167254412) is 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid.
What is the SMILES notation for 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid?
The canonical SMILES for 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid is COC(CCCCC(=O)O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid?
The InChIKey is KPADCJIVSGRBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O5S/c1-23-12(4-2-3-5-14(19)20)10-24(21,22)13-8-6-11(7-9-13)15(16,17)18/h6-9,12H,2-5,10H2,1H3,(H,19,20).
What are the key properties of 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid?
6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid has a molecular weight of 368.37 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid is sourced from PubChem (CID 167254412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).