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

C14H9F3O3S — CID 66628770

IUPAC2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H9F3O3S/c15-14(16,17)20-9-4-3-5-10(8-9)21-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)
InChIKeyNHOWFVQCUWZIQC-UHFFFAOYSA-N
MW314.28 g/mol
LogP4.43
Rot. Bonds4

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

2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid (PubChem CID 66628770) has the molecular formula C14H9F3O3S and a molecular weight of 314.28 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
PubChem CID66628770
Molecular FormulaC14H9F3O3S
Molecular Weight314.28 g/mol
Exact Mass314.02
IUPAC Name2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H9F3O3S/c15-14(16,17)20-9-4-3-5-10(8-9)21-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)
InChIKeyNHOWFVQCUWZIQC-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 2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid (CID 66628770) is 2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
The InChIKey is NHOWFVQCUWZIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O3S/c15-14(16,17)20-9-4-3-5-10(8-9)21-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19).
What are the key properties of 2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid?
2-[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 2-[3-(trifluoromethoxy)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 66628770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).