2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole

C17H12F6N2O2S — CID 72704062

IUPAC2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1cc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C17H12F6N2O2S/c1-2-28(26,27)15-8-12(17(21,22)23)5-6-14(15)25-9-10-3-4-11(16(18,19)20)7-13(10)24-25/h3-9H,2H2,1H3
InChIKeyBBKHXAODPSJMGB-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.86
Rot. Bonds3

About 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole

2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole (PubChem CID 72704062) has the molecular formula C17H12F6N2O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole
PubChem CID72704062
Molecular FormulaC17H12F6N2O2S
Molecular Weight422.35 g/mol
Exact Mass422.05
IUPAC Name2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1cc2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C17H12F6N2O2S/c1-2-28(26,27)15-8-12(17(21,22)23)5-6-14(15)25-9-10-3-4-11(16(18,19)20)7-13(10)24-25/h3-9H,2H2,1H3
InChIKeyBBKHXAODPSJMGB-UHFFFAOYSA-N
XLogP4.86
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole?
The IUPAC name of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole (CID 72704062) is 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole.
What is the SMILES notation for 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole?
The canonical SMILES for 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1cc2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole?
The InChIKey is BBKHXAODPSJMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O2S/c1-2-28(26,27)15-8-12(17(21,22)23)5-6-14(15)25-9-10-3-4-11(16(18,19)20)7-13(10)24-25/h3-9H,2H2,1H3.
What are the key properties of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole?
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole has a molecular weight of 422.35 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole is sourced from PubChem (CID 72704062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).