2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid

C16H12F3NO6S2 — CID 174969336

IUPAC2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid
SMILESO=S(=O)(O)c1c(S(=O)(=O)c2ccccc2)[nH]c2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C16H12F3NO6S2/c17-16(18,19)9-26-10-6-7-12-13(8-10)20-15(14(12)28(23,24)25)27(21,22)11-4-2-1-3-5-11/h1-8,20H,9H2,(H,23,24,25)
InChIKeyQZOXXTJJCMTINK-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.19
Rot. Bonds5

About 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid

2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid (PubChem CID 174969336) has the molecular formula C16H12F3NO6S2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid
PubChem CID174969336
Molecular FormulaC16H12F3NO6S2
Molecular Weight435.40 g/mol
Exact Mass435.01
IUPAC Name2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid
SMILESO=S(=O)(O)c1c(S(=O)(=O)c2ccccc2)[nH]c2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C16H12F3NO6S2/c17-16(18,19)9-26-10-6-7-12-13(8-10)20-15(14(12)28(23,24)25)27(21,22)11-4-2-1-3-5-11/h1-8,20H,9H2,(H,23,24,25)
InChIKeyQZOXXTJJCMTINK-UHFFFAOYSA-N
XLogP3.19
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid?
The IUPAC name of 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid (CID 174969336) is 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid?
The canonical SMILES for 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid is O=S(=O)(O)c1c(S(=O)(=O)c2ccccc2)[nH]c2cc(OCC(F)(F)F)ccc12.
What is the InChIKey of 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid?
The InChIKey is QZOXXTJJCMTINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO6S2/c17-16(18,19)9-26-10-6-7-12-13(8-10)20-15(14(12)28(23,24)25)27(21,22)11-4-2-1-3-5-11/h1-8,20H,9H2,(H,23,24,25).
What are the key properties of 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid?
2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid has a molecular weight of 435.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid is sourced from PubChem (CID 174969336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).