2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid

C16H13F3O2S — CID 145221429

IUPAC2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCCSc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C16H13F3O2S/c1-2-22-14-8-5-11(9-13(14)15(20)21)10-3-6-12(7-4-10)16(17,18)19/h3-9H,2H2,1H3,(H,20,21)
InChIKeyXEIMKGYXKDELRL-UHFFFAOYSA-N
MW326.34 g/mol
LogP5.18
Rot. Bonds4

About 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid

2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 145221429) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID145221429
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCCSc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C16H13F3O2S/c1-2-22-14-8-5-11(9-13(14)15(20)21)10-3-6-12(7-4-10)16(17,18)19/h3-9H,2H2,1H3,(H,20,21)
InChIKeyXEIMKGYXKDELRL-UHFFFAOYSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.34
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid (CID 145221429) is 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid is CCSc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is XEIMKGYXKDELRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-2-22-14-8-5-11(9-13(14)15(20)21)10-3-6-12(7-4-10)16(17,18)19/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid?
2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 326.34 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 145221429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).