2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid

C10H7F3O3S — CID 170682040

IUPAC2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid
SMILESC=COc1c(SC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C10H7F3O3S/c1-2-16-8-6(9(14)15)4-3-5-7(8)17-10(11,12)13/h2-5H,1H2,(H,14,15)
InChIKeyRUEPJNMXAGYEDV-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.52
Rot. Bonds4

About 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid

2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 170682040) has the molecular formula C10H7F3O3S and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid
PubChem CID170682040
Molecular FormulaC10H7F3O3S
Molecular Weight264.22 g/mol
Exact Mass264.01
IUPAC Name2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid
SMILESC=COc1c(SC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C10H7F3O3S/c1-2-16-8-6(9(14)15)4-3-5-7(8)17-10(11,12)13/h2-5H,1H2,(H,14,15)
InChIKeyRUEPJNMXAGYEDV-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
CID 170682154
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid
CID 70554239
1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 166640766
2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 79263048
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3-bromo-2-ethenylbenzoic acid
CID 141075495
2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone
CID 170860575
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
3-acetyl-2-(trifluoromethoxy)benzoic acid
CID 174762676
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid (CID 170682040) is 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid is C=COc1c(SC(F)(F)F)cccc1C(=O)O.
What is the InChIKey of 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is RUEPJNMXAGYEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3S/c1-2-16-8-6(9(14)15)4-3-5-7(8)17-10(11,12)13/h2-5H,1H2,(H,14,15).
What are the key properties of 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid?
2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 264.22 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxy-3-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 170682040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).