2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid

C9H6F4O2S — CID 154500330

IUPAC2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H6F4O2S/c10-6-2-1-5(9(11,12)13)3-7(6)16-4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyZFZOXAVWJAEFFW-UHFFFAOYSA-N
MW254.20 g/mol
LogP3.02
Rot. Bonds3

About 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid

2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 154500330) has the molecular formula C9H6F4O2S and a molecular weight of 254.20 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid
PubChem CID154500330
Molecular FormulaC9H6F4O2S
Molecular Weight254.20 g/mol
Exact Mass254.00
IUPAC Name2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H6F4O2S/c10-6-2-1-5(9(11,12)13)3-7(6)16-4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyZFZOXAVWJAEFFW-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 107285737
3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 63049503
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid
CID 123850842
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid
CID 54436497
2-[1-(dimethylamino)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 83018564
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid (CID 154500330) is 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid is O=C(O)CSc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid?
The InChIKey is ZFZOXAVWJAEFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2S/c10-6-2-1-5(9(11,12)13)3-7(6)16-4-8(14)15/h1-3H,4H2,(H,14,15).
What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid?
2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 254.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 154500330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).