6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide

C15H6F17N3O4S3 — CID 10699991

IUPAC6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(NS(=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/C15H6F17N3O4S3/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(38,39)35-4-1-2-5-6(3-4)40-7(34-5)41(33,36)37/h1-3,35H,(H2,33,36,37)
InChIKeyQVXLLSDFMNQMLD-UHFFFAOYSA-N
MW711.40 g/mol
LogP5.65
Rot. Bonds10

About 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide

6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide (PubChem CID 10699991) has the molecular formula C15H6F17N3O4S3 and a molecular weight of 711.40 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide
PubChem CID10699991
Molecular FormulaC15H6F17N3O4S3
Molecular Weight711.40 g/mol
Exact Mass710.92
IUPAC Name6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(NS(=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/C15H6F17N3O4S3/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(38,39)35-4-1-2-5-6(3-4)40-7(34-5)41(33,36)37/h1-3,35H,(H2,33,36,37)
InChIKeyQVXLLSDFMNQMLD-UHFFFAOYSA-N
XLogP5.65
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.40
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide?
The IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide (CID 10699991) is 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide is NS(=O)(=O)c1nc2ccc(NS(=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 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide?
The InChIKey is QVXLLSDFMNQMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F17N3O4S3/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(38,39)35-4-1-2-5-6(3-4)40-7(34-5)41(33,36)37/h1-3,35H,(H2,33,36,37).
What are the key properties of 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide?
6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide has a molecular weight of 711.40 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-1,3-benzothiazole-2-sulfonamide is sourced from PubChem (CID 10699991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).