1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole

C16H12F3NO2S — CID 101221610

IUPAC1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
SMILESCc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C16H12F3NO2S/c1-11-6-8-12(9-7-11)23(21,22)20-10-14(16(17,18)19)13-4-2-3-5-15(13)20/h2-10H,1H3
InChIKeyCJDWADNRQDMXME-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.21
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole

1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole (PubChem CID 101221610) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
PubChem CID101221610
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
SMILESCc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C16H12F3NO2S/c1-11-6-8-12(9-7-11)23(21,22)20-10-14(16(17,18)19)13-4-2-3-5-15(13)20/h2-10H,1H3
InChIKeyCJDWADNRQDMXME-UHFFFAOYSA-N
XLogP4.21
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole (CID 101221610) is 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole is Cc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole?
The InChIKey is CJDWADNRQDMXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c1-11-6-8-12(9-7-11)23(21,22)20-10-14(16(17,18)19)13-4-2-3-5-15(13)20/h2-10H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole?
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole has a molecular weight of 339.34 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole is sourced from PubChem (CID 101221610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).