2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid

C14H10F3NO2S — CID 2826311

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)10-5-6-12(18-7-10)21-8-9-3-1-2-4-11(9)13(19)20/h1-7H,8H2,(H,19,20)
InChIKeyPLQKQLSZPHOUBM-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.09
Rot. Bonds4

About 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid (PubChem CID 2826311) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
PubChem CID2826311
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)10-5-6-12(18-7-10)21-8-9-3-1-2-4-11(9)13(19)20/h1-7H,8H2,(H,19,20)
InChIKeyPLQKQLSZPHOUBM-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid (CID 2826311) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
The InChIKey is PLQKQLSZPHOUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)10-5-6-12(18-7-10)21-8-9-3-1-2-4-11(9)13(19)20/h1-7H,8H2,(H,19,20).
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid has a molecular weight of 313.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2826311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).