2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid

C15H11F3O2S — CID 91875732

IUPAC2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1cccc(Sc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)11-4-6-12(7-5-11)21-13-3-1-2-10(8-13)9-14(19)20/h1-8H,9H2,(H,19,20)
InChIKeyHWLIPQBNJCLOIO-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.48
Rot. Bonds4

About 2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid

2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid (PubChem CID 91875732) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
PubChem CID91875732
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1cccc(Sc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)11-4-6-12(7-5-11)21-13-3-1-2-10(8-13)9-14(19)20/h1-8H,9H2,(H,19,20)
InChIKeyHWLIPQBNJCLOIO-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

2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
2-[3-(difluoromethylsulfanyl)phenyl]acetic acid
CID 117310720
2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10323532
phenylsulfanylbenzene;trifluoromethylbenzene
CID 171924180
2-(3-propan-2-ylsulfanylphenyl)acetic acid
CID 105425695
2-[3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propylsulfanyl]phenyl]acetic acid
CID 58765778
2-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369391
2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 64928181
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327
2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid
CID 54436497
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid (CID 91875732) is 2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1cccc(Sc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The InChIKey is HWLIPQBNJCLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c16-15(17,18)11-4-6-12(7-5-11)21-13-3-1-2-10(8-13)9-14(19)20/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
2-[3-[4-(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-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 91875732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).