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

C17H9F17N2O6S3 — CID 10842801

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

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 10842801) has the molecular formula C17H9F17N2O6S3 and a molecular weight of 756.43 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 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-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• PubChem CID: 10842801
• Molecular Formula: C17H9F17N2O6S3
• Molecular Weight: 756.43 g/mol
• Exact Mass: 755.94
• IUPAC Name: 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• SMILES: NS(=O)(=O)c1nc2ccc(OCCOS(=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
• InChI: InChI=1S/C17H9F17N2O6S3/c18-10(19,12(22,23)14(26,27)16(30,31)32)11(20,21)13(24,25)15(28,29)17(33,34)45(39,40)42-4-3-41-6-1-2-7-8(5-6)43-9(36-7)44(35,37)38/h1-2,5H,3-4H2,(H2,35,37,38)
• InChIKey: ZPMDXAPBRHPDIM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.43
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 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-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 10842801) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 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-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 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-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 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(OCCOS(=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-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The InChIKey is ZPMDXAPBRHPDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F17N2O6S3/c18-10(19,12(22,23)14(26,27)16(30,31)32)11(20,21)13(24,25)15(28,29)17(33,34)45(39,40)42-4-3-41-6-1-2-7-8(5-6)43-9(36-7)44(35,37)38/h1-2,5H,3-4H2,(H2,35,37,38).

What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 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 756.43 g/mol, XLogP of 5.64, 13 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 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 10842801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).