(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C15H5F17N2O5S3 — CID 10723505

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESNS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C15H5F17N2O5S3/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)42(37,38)39-4-1-2-5-6(3-4)40-7(34-5)41(33,35)36/h1-3H,(H2,33,35,36)
InChIKeyYAGJNFGKXDDDJI-UHFFFAOYSA-N
MW712.38 g/mol
LogP5.62
Rot. Bonds10

About (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 10723505) has the molecular formula C15H5F17N2O5S3 and a molecular weight of 712.38 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID10723505
Molecular FormulaC15H5F17N2O5S3
Molecular Weight712.38 g/mol
Exact Mass711.91
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESNS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C15H5F17N2O5S3/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)42(37,38)39-4-1-2-5-6(3-4)40-7(34-5)41(33,35)36/h1-3H,(H2,33,35,36)
InChIKeyYAGJNFGKXDDDJI-UHFFFAOYSA-N
XLogP5.62
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.38
LogP ≤ 55.62
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) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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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
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
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-6-benzothiazolyl acetate
CID 13236662
Diethyl(2-sulfamoyl-6-benzothiazolyl)phosphate
CID 13343650
Tert-butyl (2-sulfamoyl-1,3-benzothiazol-6-yl) carbonate
CID 20426471

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 10723505) is (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is YAGJNFGKXDDDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F17N2O5S3/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)42(37,38)39-4-1-2-5-6(3-4)40-7(34-5)41(33,35)36/h1-3H,(H2,33,35,36).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
(2-sulfamoyl-1,3-benzothiazol-6-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 712.38 g/mol, XLogP of 5.62, 10 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) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 10723505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).