(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate

C13H5F5N2O5S3 — CID 10695275

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESNS(=O)(=O)c1nc2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C13H5F5N2O5S3/c14-7-8(15)10(17)12(11(18)9(7)16)28(23,24)25-4-1-2-5-6(3-4)26-13(20-5)27(19,21)22/h1-3H,(H2,19,21,22)
InChIKeyNOJQAHBGMABANB-UHFFFAOYSA-N
MW460.38 g/mol
LogP2.41
Rot. Bonds4

About (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate

(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 10695275) has the molecular formula C13H5F5N2O5S3 and a molecular weight of 460.38 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID10695275
Molecular FormulaC13H5F5N2O5S3
Molecular Weight460.38 g/mol
Exact Mass459.93
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESNS(=O)(=O)c1nc2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C13H5F5N2O5S3/c14-7-8(15)10(17)12(11(18)9(7)16)28(23,24)25-4-1-2-5-6(3-4)26-13(20-5)27(19,21)22/h1-3H,(H2,19,21,22)
InChIKeyNOJQAHBGMABANB-UHFFFAOYSA-N
XLogP2.41
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10650429
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
Trifluoro-methanesulfonic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10808608
Diethyl(2-sulfamoyl-6-benzothiazolyl)phosphate
CID 13343650
(2-Sulfamoyl-6-benzothiazolyl) N,N-dimethylsulfamate
CID 44346124
(4-Methylphenyl) 2-sulfamoyl-1,3-benzothiazole-6-sulfonate
CID 44461922

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate (CID 10695275) is (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate is NS(=O)(=O)c1nc2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is NOJQAHBGMABANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F5N2O5S3/c14-7-8(15)10(17)12(11(18)9(7)16)28(23,24)25-4-1-2-5-6(3-4)26-13(20-5)27(19,21)22/h1-3H,(H2,19,21,22).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 460.38 g/mol, XLogP of 2.41, 4 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) 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 10695275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).