4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid

C14H9F3O3S — CID 58046312

IUPAC4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C14H9F3O3S/c15-14(16,17)20-10-2-1-3-12(8-10)21-11-6-4-9(5-7-11)13(18)19/h1-8H,(H,18,19)
InChIKeyQBLCNTSLONJSKM-UHFFFAOYSA-N
MW314.28 g/mol
LogP4.43
Rot. Bonds4

About 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid

4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid (PubChem CID 58046312) has the molecular formula C14H9F3O3S and a molecular weight of 314.28 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
PubChem CID58046312
Molecular FormulaC14H9F3O3S
Molecular Weight314.28 g/mol
Exact Mass314.02
IUPAC Name4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C14H9F3O3S/c15-14(16,17)20-10-2-1-3-12(8-10)21-11-6-4-9(5-7-11)13(18)19/h1-8H,(H,18,19)
InChIKeyQBLCNTSLONJSKM-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid (CID 58046312) is 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid is O=C(O)c1ccc(Sc2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
The InChIKey is QBLCNTSLONJSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O3S/c15-14(16,17)20-10-2-1-3-12(8-10)21-11-6-4-9(5-7-11)13(18)19/h1-8H,(H,18,19).
What are the key properties of 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid has a molecular weight of 314.28 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 58046312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).