6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C19H11ClF3NO5S — CID 52946158

IUPAC6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C#Cc2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C19H11ClF3NO5S/c20-13-7-11(4-1-10-2-5-14(6-3-10)30(24,27)28)16-12(8-13)9-15(18(25)26)17(29-16)19(21,22)23/h2-3,5-9,17H,(H,25,26)(H2,24,27,28)
InChIKeyWNFIMLNJZQTRHX-UHFFFAOYSA-N
MW457.81 g/mol
LogP3.18
Rot. Bonds2

About 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 52946158) has the molecular formula C19H11ClF3NO5S and a molecular weight of 457.81 g/mol. Its IUPAC name is 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID52946158
Molecular FormulaC19H11ClF3NO5S
Molecular Weight457.81 g/mol
Exact Mass457.00
IUPAC Name6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C#Cc2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C19H11ClF3NO5S/c20-13-7-11(4-1-10-2-5-14(6-3-10)30(24,27)28)16-12(8-13)9-15(18(25)26)17(29-16)19(21,22)23/h2-3,5-9,17H,(H,25,26)(H2,24,27,28)
InChIKeyWNFIMLNJZQTRHX-UHFFFAOYSA-N
XLogP3.18
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.81
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 52946158) is 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is NS(=O)(=O)c1ccc(C#Cc2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1.
What is the InChIKey of 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is WNFIMLNJZQTRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3NO5S/c20-13-7-11(4-1-10-2-5-14(6-3-10)30(24,27)28)16-12(8-13)9-15(18(25)26)17(29-16)19(21,22)23/h2-3,5-9,17H,(H,25,26)(H2,24,27,28).
What are the key properties of 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 457.81 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[2-(4-sulfamoylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 52946158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).