2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid

C15H9F3O3S — CID 129079503

IUPAC2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=Cc1cccc(C(F)(F)F)c1Sc1ccccc1C(=O)O
InChIInChI=1S/C15H9F3O3S/c16-15(17,18)11-6-3-4-9(8-19)13(11)22-12-7-2-1-5-10(12)14(20)21/h1-8H,(H,20,21)
InChIKeyWOYSMNSTAODBLW-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.37
Rot. Bonds4

About 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid

2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 129079503) has the molecular formula C15H9F3O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID129079503
Molecular FormulaC15H9F3O3S
Molecular Weight326.30 g/mol
Exact Mass326.02
IUPAC Name2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=Cc1cccc(C(F)(F)F)c1Sc1ccccc1C(=O)O
InChIInChI=1S/C15H9F3O3S/c16-15(17,18)11-6-3-4-9(8-19)13(11)22-12-7-2-1-5-10(12)14(20)21/h1-8H,(H,20,21)
InChIKeyWOYSMNSTAODBLW-UHFFFAOYSA-N
XLogP4.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate
CID 129078913
5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 126719529
3-(2-formylphenyl)sulfanylbenzoic acid
CID 15132124
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 107303398
4-fluoro-2-[2-(trifluoromethyl)benzoyl]benzaldehyde
CID 90872795
2-formylbenzoic acid;methoxymethane
CID 90858085
2-amino-3-(trifluoromethyl)benzaldehyde
CID 86701174
aluminum tris(2-carboxy-6-formylphenolate)
CID 173060925
3-formyl-2-iodobenzoic acid
CID 71422161
2-[[2-(trifluoromethyl)phenyl]methyl]benzaldehyde
CID 54199632
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843

Frequently Asked Questions

What is the IUPAC name of 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 129079503) is 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid is O=Cc1cccc(C(F)(F)F)c1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is WOYSMNSTAODBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O3S/c16-15(17,18)11-6-3-4-9(8-19)13(11)22-12-7-2-1-5-10(12)14(20)21/h1-8H,(H,20,21).
What are the key properties of 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 326.30 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 129079503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).