2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid

C15H17F3O2S2 — CID 86052029

IUPAC2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid
SMILESCCSC(SCC)=C(Cc1ccccc1C(=O)O)C(F)(F)F
InChIInChI=1S/C15H17F3O2S2/c1-3-21-14(22-4-2)12(15(16,17)18)9-10-7-5-6-8-11(10)13(19)20/h5-8H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyQKPXNYOAWBAJRM-UHFFFAOYSA-N
MW350.43 g/mol
LogP5.21
Rot. Bonds7

About 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid

2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid (PubChem CID 86052029) has the molecular formula C15H17F3O2S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid.

Molecular Properties

Compound Name2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid
PubChem CID86052029
Molecular FormulaC15H17F3O2S2
Molecular Weight350.43 g/mol
Exact Mass350.06
IUPAC Name2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid
SMILESCCSC(SCC)=C(Cc1ccccc1C(=O)O)C(F)(F)F
InChIInChI=1S/C15H17F3O2S2/c1-3-21-14(22-4-2)12(15(16,17)18)9-10-7-5-6-8-11(10)13(19)20/h5-8H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyQKPXNYOAWBAJRM-UHFFFAOYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid?
The IUPAC name of 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid (CID 86052029) is 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid.
What is the SMILES notation for 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid?
The canonical SMILES for 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid is CCSC(SCC)=C(Cc1ccccc1C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid?
The InChIKey is QKPXNYOAWBAJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2S2/c1-3-21-14(22-4-2)12(15(16,17)18)9-10-7-5-6-8-11(10)13(19)20/h5-8H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid?
2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid has a molecular weight of 350.43 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]benzoic acid is sourced from PubChem (CID 86052029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).