4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole

C16H11F4NO2S — CID 15584723

IUPAC4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3c(F)c(F)c(F)c(F)c32)cc1
InChIInChI=1S/C16H11F4NO2S/c1-8-3-5-10(6-4-8)24(22,23)21-7-9(2)11-12(17)13(18)14(19)15(20)16(11)21/h3-7H,1-2H3
InChIKeyQCLOCELUFAXHCY-UHFFFAOYSA-N
MW357.33 g/mol
LogP4.05
Rot. Bonds2

About 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole

4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 15584723) has the molecular formula C16H11F4NO2S and a molecular weight of 357.33 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole
PubChem CID15584723
Molecular FormulaC16H11F4NO2S
Molecular Weight357.33 g/mol
Exact Mass357.04
IUPAC Name4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3c(F)c(F)c(F)c(F)c32)cc1
InChIInChI=1S/C16H11F4NO2S/c1-8-3-5-10(6-4-8)24(22,23)21-7-9(2)11-12(17)13(18)14(19)15(20)16(11)21/h3-7H,1-2H3
InChIKeyQCLOCELUFAXHCY-UHFFFAOYSA-N
XLogP4.05
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole (CID 15584723) is 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2cc(C)c3c(F)c(F)c(F)c(F)c32)cc1.
What is the InChIKey of 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is QCLOCELUFAXHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO2S/c1-8-3-5-10(6-4-8)24(22,23)21-7-9(2)11-12(17)13(18)14(19)15(20)16(11)21/h3-7H,1-2H3.
What are the key properties of 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole?
4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 357.33 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-3-methyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 15584723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).