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

C16H13ClF3NO6S2 — CID 174969335

IUPAC2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1c(S(=O)(=O)c2ccccc2)[nH]c2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C16H12F3NO6S2.ClH/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);1H
InChIKeyNCYQQNTUKIWGML-UHFFFAOYSA-N
MW471.86 g/mol
LogP3.61
Rot. Bonds5

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

2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride (PubChem CID 174969335) has the molecular formula C16H13ClF3NO6S2 and a molecular weight of 471.86 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride
PubChem CID174969335
Molecular FormulaC16H13ClF3NO6S2
Molecular Weight471.86 g/mol
Exact Mass470.98
IUPAC Name2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride
SMILESCl.O=S(=O)(O)c1c(S(=O)(=O)c2ccccc2)[nH]c2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C16H12F3NO6S2.ClH/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);1H
InChIKeyNCYQQNTUKIWGML-UHFFFAOYSA-N
XLogP3.61
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 53.61
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;hydrochloride?
The IUPAC name of 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride (CID 174969335) is 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride.
What is the SMILES notation for 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride?
The canonical SMILES for 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is NCYQQNTUKIWGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO6S2.ClH/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);1H.
What are the key properties of 2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride?
2-(benzenesulfonyl)-6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfonic acid;hydrochloride has a molecular weight of 471.86 g/mol, XLogP of 3.61, 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;hydrochloride is sourced from PubChem (CID 174969335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).