2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate

C9H10F3NO5S2 — CID 10759040

IUPAC2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate
SMILESNS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO5S2/c10-9(11,12)20(16,17)18-6-5-7-1-3-8(4-2-7)19(13,14)15/h1-4H,5-6H2,(H2,13,14,15)
InChIKeyDYWZRQNCLHJMFF-UHFFFAOYSA-N
MW333.31 g/mol
LogP0.74
Rot. Bonds5

About 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate

2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate (PubChem CID 10759040) has the molecular formula C9H10F3NO5S2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate
PubChem CID10759040
Molecular FormulaC9H10F3NO5S2
Molecular Weight333.31 g/mol
Exact Mass333.00
IUPAC Name2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate
SMILESNS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO5S2/c10-9(11,12)20(16,17)18-6-5-7-1-3-8(4-2-7)19(13,14)15/h1-4H,5-6H2,(H2,13,14,15)
InChIKeyDYWZRQNCLHJMFF-UHFFFAOYSA-N
XLogP0.74
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate (CID 10759040) is 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate is NS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate?
The InChIKey is DYWZRQNCLHJMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5S2/c10-9(11,12)20(16,17)18-6-5-7-1-3-8(4-2-7)19(13,14)15/h1-4H,5-6H2,(H2,13,14,15).
What are the key properties of 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate?
2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate has a molecular weight of 333.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenyl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 10759040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).