[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol

C20H15F3N2O3S — CID 21467520

IUPAC[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(CO)ccc4c32)cc1
InChIInChI=1S/C20H15F3N2O3S/c1-29(27,28)15-6-4-14(5-7-15)25-18-16-8-2-12(11-26)10-13(16)3-9-17(18)19(24-25)20(21,22)23/h2-10,26H,11H2,1H3
InChIKeyWWAAFIIITHFVNO-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.09
Rot. Bonds3

About [1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol

[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol (PubChem CID 21467520) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is [1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol.

Molecular Properties

Compound Name[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol
PubChem CID21467520
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC Name[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(CO)ccc4c32)cc1
InChIInChI=1S/C20H15F3N2O3S/c1-29(27,28)15-6-4-14(5-7-15)25-18-16-8-2-12(11-26)10-13(16)3-9-17(18)19(24-25)20(21,22)23/h2-10,26H,11H2,1H3
InChIKeyWWAAFIIITHFVNO-UHFFFAOYSA-N
XLogP4.09
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.09
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]indazol-7-yl]methanol?
The IUPAC name of [1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol (CID 21467520) is [1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol.
What is the SMILES notation for [1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol?
The canonical SMILES for [1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3ccc4cc(CO)ccc4c32)cc1.
What is the InChIKey of [1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol?
The InChIKey is WWAAFIIITHFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c1-29(27,28)15-6-4-14(5-7-15)25-18-16-8-2-12(11-26)10-13(16)3-9-17(18)19(24-25)20(21,22)23/h2-10,26H,11H2,1H3.
What are the key properties of [1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol?
[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazol-7-yl]methanol has a molecular weight of 420.41 g/mol, XLogP of 4.09, 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]indazol-7-yl]methanol is sourced from PubChem (CID 21467520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).