2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid

C15H11F3O2S — CID 64928181

IUPAC2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)12-3-1-2-4-13(12)21-11-7-5-10(6-8-11)9-14(19)20/h1-8H,9H2,(H,19,20)
InChIKeyNBIVMCWQALGVOD-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.48
Rot. Bonds4

About 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid

2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid (PubChem CID 64928181) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
PubChem CID64928181
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)12-3-1-2-4-13(12)21-11-7-5-10(6-8-11)9-14(19)20/h1-8H,9H2,(H,19,20)
InChIKeyNBIVMCWQALGVOD-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-[3-(trifluoromethyl)-1H-indol-5-yl]acetic acid
CID 82622241
2-[3,4-bis(trifluoromethyl)phenyl]acetic acid
CID 88925374
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 91875732
2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 104835507
2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid
CID 64928769
phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
CID 135016547
2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 62314732
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-phenylacetic acid;silver
CID 50912513

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid (CID 64928181) is 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The InChIKey is NBIVMCWQALGVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c16-15(17,18)12-3-1-2-4-13(12)21-11-7-5-10(6-8-11)9-14(19)20/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid has a molecular weight of 312.31 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 64928181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).