2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate

C15H9F5N2O6S3 — CID 10744110

IUPAC2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESNS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C15H9F5N2O6S3/c16-9-10(17)12(19)14(13(20)11(9)18)31(25,26)28-4-3-27-6-1-2-7-8(5-6)29-15(22-7)30(21,23)24/h1-2,5H,3-4H2,(H2,21,23,24)
InChIKeyOVEYKEUBLRTYDZ-UHFFFAOYSA-N
MW504.44 g/mol
LogP2.42
Rot. Bonds7

About 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 10744110) has the molecular formula C15H9F5N2O6S3 and a molecular weight of 504.44 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID10744110
Molecular FormulaC15H9F5N2O6S3
Molecular Weight504.44 g/mol
Exact Mass503.95
IUPAC Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESNS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIInChI=1S/C15H9F5N2O6S3/c16-9-10(17)12(19)14(13(20)11(9)18)31(25,26)28-4-3-27-6-1-2-7-8(5-6)29-15(22-7)30(21,23)24/h1-2,5H,3-4H2,(H2,21,23,24)
InChIKeyOVEYKEUBLRTYDZ-UHFFFAOYSA-N
XLogP2.42
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
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
2-Chloro-6-ethoxybenzo[d]thiazole
CID 350015
2,3,4,5,6-Pentafluoro-benzoic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10576231
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-benzoic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10693598
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
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
Trifluoro-methanesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10763843

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate (CID 10744110) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate is NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1.
What is the InChIKey of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is OVEYKEUBLRTYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N2O6S3/c16-9-10(17)12(19)14(13(20)11(9)18)31(25,26)28-4-3-27-6-1-2-7-8(5-6)29-15(22-7)30(21,23)24/h1-2,5H,3-4H2,(H2,21,23,24).
What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate?
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 504.44 g/mol, XLogP of 2.42, 7 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 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 10744110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).