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

C15H11F3O2S — CID 11335934

IUPAC2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)11-3-7-13(8-4-11)21-12-5-1-10(2-6-12)9-14(19)20/h1-8H,9H2,(H,19,20)
InChIKeyXGISAHJUMCIYMK-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.48
Rot. Bonds4

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

2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid (PubChem CID 11335934) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
PubChem CID11335934
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H11F3O2S/c16-15(17,18)11-3-7-13(8-4-11)21-12-5-1-10(2-6-12)9-14(19)20/h1-8H,9H2,(H,19,20)
InChIKeyXGISAHJUMCIYMK-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid (CID 11335934) is 2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The InChIKey is XGISAHJUMCIYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c16-15(17,18)11-3-7-13(8-4-11)21-12-5-1-10(2-6-12)9-14(19)20/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
2-[4-[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-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 11335934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).