2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid

C14H9F3O2S — CID 27735

IUPAC2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3O2S/c15-14(16,17)9-4-3-5-10(8-9)20-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)
InChIKeyJFNWLZMHYFDRNE-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.55
Rot. Bonds3

About 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid

2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 27735) has the molecular formula C14H9F3O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID27735
Molecular FormulaC14H9F3O2S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3O2S/c15-14(16,17)9-4-3-5-10(8-9)20-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)
InChIKeyJFNWLZMHYFDRNE-UHFFFAOYSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 27735) is 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is JFNWLZMHYFDRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2S/c15-14(16,17)9-4-3-5-10(8-9)20-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 27735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).