2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate

C10H9F3N2O6S3 — CID 10763843

IUPAC2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate
SMILESNS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)F)cc2s1
InChIInChI=1S/C10H9F3N2O6S3/c11-10(12,13)24(18,19)21-4-3-20-6-1-2-7-8(5-6)22-9(15-7)23(14,16)17/h1-2,5H,3-4H2,(H2,14,16,17)
InChIKeyDMOIIDXHXUHFJK-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.19
Rot. Bonds6

About 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate (PubChem CID 10763843) has the molecular formula C10H9F3N2O6S3 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate
PubChem CID10763843
Molecular FormulaC10H9F3N2O6S3
Molecular Weight406.39 g/mol
Exact Mass405.96
IUPAC Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate
SMILESNS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)F)cc2s1
InChIInChI=1S/C10H9F3N2O6S3/c11-10(12,13)24(18,19)21-4-3-20-6-1-2-7-8(5-6)22-9(15-7)23(14,16)17/h1-2,5H,3-4H2,(H2,14,16,17)
InChIKeyDMOIIDXHXUHFJK-UHFFFAOYSA-N
XLogP1.19
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate (CID 10763843) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate is NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)F)cc2s1.
What is the InChIKey of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate?
The InChIKey is DMOIIDXHXUHFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O6S3/c11-10(12,13)24(18,19)21-4-3-20-6-1-2-7-8(5-6)22-9(15-7)23(14,16)17/h1-2,5H,3-4H2,(H2,14,16,17).
What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate?
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate has a molecular weight of 406.39 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 10763843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).