1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid

C20H13F3N2O4S — CID 21467496

IUPAC1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(C(=O)O)ccc4c32)cc1
InChIInChI=1S/C20H13F3N2O4S/c1-30(28,29)14-6-4-13(5-7-14)25-17-15-8-3-12(19(26)27)10-11(15)2-9-16(17)18(24-25)20(21,22)23/h2-10H,1H3,(H,26,27)
InChIKeyXGNTVIDMGFQHBE-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.30
Rot. Bonds3

About 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid

1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid (PubChem CID 21467496) has the molecular formula C20H13F3N2O4S and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid
PubChem CID21467496
Molecular FormulaC20H13F3N2O4S
Molecular Weight434.40 g/mol
Exact Mass434.05
IUPAC Name1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(C(=O)O)ccc4c32)cc1
InChIInChI=1S/C20H13F3N2O4S/c1-30(28,29)14-6-4-13(5-7-14)25-17-15-8-3-12(19(26)27)10-11(15)2-9-16(17)18(24-25)20(21,22)23/h2-10H,1H3,(H,26,27)
InChIKeyXGNTVIDMGFQHBE-UHFFFAOYSA-N
XLogP4.30
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid?
The IUPAC name of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid (CID 21467496) is 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(C(=O)O)ccc4c32)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid?
The InChIKey is XGNTVIDMGFQHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O4S/c1-30(28,29)14-6-4-13(5-7-14)25-17-15-8-3-12(19(26)27)10-11(15)2-9-16(17)18(24-25)20(21,22)23/h2-10H,1H3,(H,26,27).
What are the key properties of 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid?
1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid has a molecular weight of 434.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 21467496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).