(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C11H5F9N2O5S3 — CID 10720537

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESNS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C11H5F9N2O5S3/c12-8(13,10(16,17)18)9(14,15)11(19,20)30(25,26)27-4-1-2-5-6(3-4)28-7(22-5)29(21,23)24/h1-3H,(H2,21,23,24)
InChIKeyANWMJUPMEWGUTN-UHFFFAOYSA-N
MW512.35 g/mol
LogP3.08
Rot. Bonds6

About (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10720537) has the molecular formula C11H5F9N2O5S3 and a molecular weight of 512.35 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10720537
Molecular FormulaC11H5F9N2O5S3
Molecular Weight512.35 g/mol
Exact Mass511.92
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESNS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C11H5F9N2O5S3/c12-8(13,10(16,17)18)9(14,15)11(19,20)30(25,26)27-4-1-2-5-6(3-4)28-7(22-5)29(21,23)24/h1-3H,(H2,21,23,24)
InChIKeyANWMJUPMEWGUTN-UHFFFAOYSA-N
XLogP3.08
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

Ethoxzolamide
CID 3295
6-Hydroxy-1,3-benzothiazole-2-sulfonamide
CID 6852129
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-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
Trifluoro-methanesulfonic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10808608
2-Sulfamoyl-1,3-benzothiazol-6-yl butanoate
CID 13236651
2-Sulfamoyl-6-benzothiazolyl acetate
CID 13236662

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10720537) is (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ANWMJUPMEWGUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F9N2O5S3/c12-8(13,10(16,17)18)9(14,15)11(19,20)30(25,26)27-4-1-2-5-6(3-4)28-7(22-5)29(21,23)24/h1-3H,(H2,21,23,24).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 512.35 g/mol, XLogP of 3.08, 6 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) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10720537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).