5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid

C17H11F6NO7S — CID 121444702

IUPAC5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
SMILESN#Cc1cc(O)cc2c(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc12
InChIInChI=1S/C17H11F6NO7S/c18-16(19,20)15(27,17(21,22)23)1-2-31-14(26)8-4-11-9(7-24)3-10(25)6-12(11)13(5-8)32(28,29)30/h3-6,25,27H,1-2H2,(H,28,29,30)
InChIKeyNVOYQGOKJIPYTR-UHFFFAOYSA-N
MW487.33 g/mol
LogP3.07
Rot. Bonds5

About 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid

5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid (PubChem CID 121444702) has the molecular formula C17H11F6NO7S and a molecular weight of 487.33 g/mol. Its IUPAC name is 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
PubChem CID121444702
Molecular FormulaC17H11F6NO7S
Molecular Weight487.33 g/mol
Exact Mass487.02
IUPAC Name5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid
SMILESN#Cc1cc(O)cc2c(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc12
InChIInChI=1S/C17H11F6NO7S/c18-16(19,20)15(27,17(21,22)23)1-2-31-14(26)8-4-11-9(7-24)3-10(25)6-12(11)13(5-8)32(28,29)30/h3-6,25,27H,1-2H2,(H,28,29,30)
InChIKeyNVOYQGOKJIPYTR-UHFFFAOYSA-N
XLogP3.07
TPSA144.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic 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 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid?
The IUPAC name of 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid (CID 121444702) is 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid?
The canonical SMILES for 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid is N#Cc1cc(O)cc2c(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc12.
What is the InChIKey of 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid?
The InChIKey is NVOYQGOKJIPYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO7S/c18-16(19,20)15(27,17(21,22)23)1-2-31-14(26)8-4-11-9(7-24)3-10(25)6-12(11)13(5-8)32(28,29)30/h3-6,25,27H,1-2H2,(H,28,29,30).
What are the key properties of 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid?
5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid has a molecular weight of 487.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-7-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 121444702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).