6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid

C14H17F3O3S — CID 156719264

IUPAC6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid
SMILESO=C(O)CCCCC(O)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S/c15-14(16,17)10-5-7-12(8-6-10)21-9-11(18)3-1-2-4-13(19)20/h5-8,11,18H,1-4,9H2,(H,19,20)
InChIKeyWZIFEUWDCBWHHS-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.80
Rot. Bonds8

About 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid

6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid (PubChem CID 156719264) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid.

Molecular Properties

Compound Name6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid
PubChem CID156719264
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid
SMILESO=C(O)CCCCC(O)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S/c15-14(16,17)10-5-7-12(8-6-10)21-9-11(18)3-1-2-4-13(19)20/h5-8,11,18H,1-4,9H2,(H,19,20)
InChIKeyWZIFEUWDCBWHHS-UHFFFAOYSA-N
XLogP3.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
3-[4-(Methylsulfanyl)phenyl]propanoic acid
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2-[2-fluoro-4-((1S,2S)-2-hydroxycyclo-pentylthio)phenyl]propionic acid
CID 60155355
2-(4-Methylphenyl)sulfanylhexanoic acid
CID 85893591
4-(Trifluoromethylthio)phenylacetic acid
CID 2777902
2-(4-(Ethylsulfanyl)phenyl)acetic acid
CID 5210553
3-{[4-(Trifluoromethyl)phenyl]sulfanyl}propanoic acid
CID 20357061
4-[4-(Methylsulfanyl)phenyl]butanoic acid
CID 21916663
3-(4-Fluorophenyl)-3-phenylmercapto-propionic acid
CID 10423574
2-[4-(2,2-Difluoroethanesulfonyl)phenyl]acetic acid
CID 54594523
2,2-Difluoro-2-[4-(methylsulfanyl)phenyl]acetic acid
CID 84127432
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid?
The IUPAC name of 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid (CID 156719264) is 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid.
What is the SMILES notation for 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid?
The canonical SMILES for 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid is O=C(O)CCCCC(O)CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid?
The InChIKey is WZIFEUWDCBWHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S/c15-14(16,17)10-5-7-12(8-6-10)21-9-11(18)3-1-2-4-13(19)20/h5-8,11,18H,1-4,9H2,(H,19,20).
What are the key properties of 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid?
6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid has a molecular weight of 322.35 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-[4-(trifluoromethyl)phenyl]sulfanylheptanoic acid is sourced from PubChem (CID 156719264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).