2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid

C13H9F3O3S — CID 70554239

IUPAC2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid
SMILESCOc1ccc2c(SC(F)(F)F)cccc2c1C(=O)O
InChIInChI=1S/C13H9F3O3S/c1-19-9-6-5-7-8(11(9)12(17)18)3-2-4-10(7)20-13(14,15)16/h2-6H,1H3,(H,17,18)
InChIKeyFRCQDVGSOLIXJJ-UHFFFAOYSA-N
MW302.27 g/mol
LogP4.16
Rot. Bonds3

About 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid

2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid (PubChem CID 70554239) has the molecular formula C13H9F3O3S and a molecular weight of 302.27 g/mol. Its IUPAC name is 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid
PubChem CID70554239
Molecular FormulaC13H9F3O3S
Molecular Weight302.27 g/mol
Exact Mass302.02
IUPAC Name2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid
SMILESCOc1ccc2c(SC(F)(F)F)cccc2c1C(=O)O
InChIInChI=1S/C13H9F3O3S/c1-19-9-6-5-7-8(11(9)12(17)18)3-2-4-10(7)20-13(14,15)16/h2-6H,1H3,(H,17,18)
InChIKeyFRCQDVGSOLIXJJ-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid?
The IUPAC name of 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid (CID 70554239) is 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid is COc1ccc2c(SC(F)(F)F)cccc2c1C(=O)O.
What is the InChIKey of 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid?
The InChIKey is FRCQDVGSOLIXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3S/c1-19-9-6-5-7-8(11(9)12(17)18)3-2-4-10(7)20-13(14,15)16/h2-6H,1H3,(H,17,18).
What are the key properties of 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid?
2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid has a molecular weight of 302.27 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(trifluoromethylsulfanyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 70554239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).