2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H9F9N2O6S3 — CID 10650429

IUPAC2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESNS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C13H9F9N2O6S3/c14-10(15,12(18,19)20)11(16,17)13(21,22)33(27,28)30-4-3-29-6-1-2-7-8(5-6)31-9(24-7)32(23,25)26/h1-2,5H,3-4H2,(H2,23,25,26)
InChIKeyHMUAODOJRHDKMR-UHFFFAOYSA-N
MW556.41 g/mol
LogP3.09
Rot. Bonds9

About 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10650429) has the molecular formula C13H9F9N2O6S3 and a molecular weight of 556.41 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10650429
Molecular FormulaC13H9F9N2O6S3
Molecular Weight556.41 g/mol
Exact Mass555.95
IUPAC Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESNS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIInChI=1S/C13H9F9N2O6S3/c14-10(15,12(18,19)20)11(16,17)13(21,22)33(27,28)30-4-3-29-6-1-2-7-8(5-6)31-9(24-7)32(23,25)26/h1-2,5H,3-4H2,(H2,23,25,26)
InChIKeyHMUAODOJRHDKMR-UHFFFAOYSA-N
XLogP3.09
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10650429) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is HMUAODOJRHDKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9N2O6S3/c14-10(15,12(18,19)20)11(16,17)13(21,22)33(27,28)30-4-3-29-6-1-2-7-8(5-6)31-9(24-7)32(23,25)26/h1-2,5H,3-4H2,(H2,23,25,26).
What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 556.41 g/mol, XLogP of 3.09, 9 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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10650429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).