(2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate

C8H5F3N2O5S3 — CID 10808608

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate
SMILESNS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)F)cc2s1
InChIInChI=1S/C8H5F3N2O5S3/c9-8(10,11)21(16,17)18-4-1-2-5-6(3-4)19-7(13-5)20(12,14)15/h1-3H,(H2,12,14,15)
InChIKeyWUSQSYLTSUGLKJ-UHFFFAOYSA-N
MW362.33 g/mol
LogP1.17
Rot. Bonds3

About (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate

(2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate (PubChem CID 10808608) has the molecular formula C8H5F3N2O5S3 and a molecular weight of 362.33 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate
PubChem CID10808608
Molecular FormulaC8H5F3N2O5S3
Molecular Weight362.33 g/mol
Exact Mass361.93
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate
SMILESNS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)F)cc2s1
InChIInChI=1S/C8H5F3N2O5S3/c9-8(10,11)21(16,17)18-4-1-2-5-6(3-4)19-7(13-5)20(12,14)15/h1-3H,(H2,12,14,15)
InChIKeyWUSQSYLTSUGLKJ-UHFFFAOYSA-N
XLogP1.17
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethoxzolamide
CID 3295
6-Hydroxy-1,3-benzothiazole-2-sulfonamide
CID 6852129
2-Methyl-1,3-benzothiazol-6-ol
CID 759304
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-octane-1-sulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10842801
6-Hydroxyethoxzolamide
CID 94706
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10650429
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10695275
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10720537
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-octane-1-sulfonic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10723505
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10744110
Trifluoro-methanesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10763843
6-Hydroxybenzothiazide-2-sulfonamide
CID 121595

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate (CID 10808608) is (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate is NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)F)cc2s1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate?
The InChIKey is WUSQSYLTSUGLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O5S3/c9-8(10,11)21(16,17)18-4-1-2-5-6(3-4)19-7(13-5)20(12,14)15/h1-3H,(H2,12,14,15).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate has a molecular weight of 362.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfamoyl-1,3-benzothiazol-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10808608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).