3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid

C18H12F3NO5S — CID 632766

IUPAC3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESCC(=O)NS(=O)(=O)c1ccc2cc(C(=O)O)c3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C18H12F3NO5S/c1-9(23)22-28(26,27)12-4-2-10-6-16(17(24)25)13-5-3-11(18(19,20)21)7-15(13)14(10)8-12/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyQETCFRWCRLVODD-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.53
Rot. Bonds3

About 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid

3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (PubChem CID 632766) has the molecular formula C18H12F3NO5S and a molecular weight of 411.36 g/mol. Its IUPAC name is 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
PubChem CID632766
Molecular FormulaC18H12F3NO5S
Molecular Weight411.36 g/mol
Exact Mass411.04
IUPAC Name3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESCC(=O)NS(=O)(=O)c1ccc2cc(C(=O)O)c3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C18H12F3NO5S/c1-9(23)22-28(26,27)12-4-2-10-6-16(17(24)25)13-5-3-11(18(19,20)21)7-15(13)14(10)8-12/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyQETCFRWCRLVODD-UHFFFAOYSA-N
XLogP3.53
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The IUPAC name of 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (CID 632766) is 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.
What is the SMILES notation for 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The canonical SMILES for 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is CC(=O)NS(=O)(=O)c1ccc2cc(C(=O)O)c3ccc(C(F)(F)F)cc3c2c1.
What is the InChIKey of 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The InChIKey is QETCFRWCRLVODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO5S/c1-9(23)22-28(26,27)12-4-2-10-6-16(17(24)25)13-5-3-11(18(19,20)21)7-15(13)14(10)8-12/h2-8H,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid has a molecular weight of 411.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetylsulfamoyl)-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is sourced from PubChem (CID 632766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).