3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid

C12H7F3N2O2S — CID 64584498

IUPAC3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H7F3N2O2S/c13-12(14,15)9-4-5-16-11(17-9)20-8-3-1-2-7(6-8)10(18)19/h1-6H,(H,18,19)
InChIKeyQSLWJADISITCFW-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.34
Rot. Bonds3

About 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid

3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid (PubChem CID 64584498) has the molecular formula C12H7F3N2O2S and a molecular weight of 300.26 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid
PubChem CID64584498
Molecular FormulaC12H7F3N2O2S
Molecular Weight300.26 g/mol
Exact Mass300.02
IUPAC Name3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H7F3N2O2S/c13-12(14,15)9-4-5-16-11(17-9)20-8-3-1-2-7(6-8)10(18)19/h1-6H,(H,18,19)
InChIKeyQSLWJADISITCFW-UHFFFAOYSA-N
XLogP3.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Methyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 963556
Benzeneacetic acid, alpha-((4-methyl-2-pyrimidinyl)thio)-
CID 617958
3-[(2-Pyrimidinylthio)methyl]benzoic acid
CID 893783
Methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2809296
4-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid
CID 118724371
3-(6-Pyrrolidin-1-ylpyrimidin-4-yl)sulfanylbenzoic acid
CID 172435093
3-[6-(Propan-2-ylamino)pyrimidin-4-yl]sulfanylbenzoic acid
CID 172438321
1-[4-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 138981909
3-((4-(Trifluoromethyl)pyrimidin-2-yl)amino)benzoic acid
CID 51063738
3-(((4-Methylpyrimidin-2-yl)thio)methyl)benzoic acid
CID 933961
3-({[4-Methyl-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}methyl)benzoic acid
CID 935454
3-({5-[(4-Fluorophenyl)carbamoyl]pyrimidin-2-yl}sulfanyl)benzoic acid
CID 16004799

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid (CID 64584498) is 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid is O=C(O)c1cccc(Sc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid?
The InChIKey is QSLWJADISITCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O2S/c13-12(14,15)9-4-5-16-11(17-9)20-8-3-1-2-7(6-8)10(18)19/h1-6H,(H,18,19).
What are the key properties of 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid?
3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid has a molecular weight of 300.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 64584498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).