3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide

C10H6BrF9N2O4S2 — CID 10697562

IUPAC3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H6BrF9N2O4S2/c11-5-3-4(27(21,23)24)1-2-6(5)22-28(25,26)10(19,20)8(14,15)7(12,13)9(16,17)18/h1-3,22H,(H2,21,23,24)
InChIKeyHWLCWXCXOCXVFN-UHFFFAOYSA-N
MW533.19 g/mol
LogP3.26
Rot. Bonds6

About 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide

3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide (PubChem CID 10697562) has the molecular formula C10H6BrF9N2O4S2 and a molecular weight of 533.19 g/mol. Its IUPAC name is 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide
PubChem CID10697562
Molecular FormulaC10H6BrF9N2O4S2
Molecular Weight533.19 g/mol
Exact Mass531.88
IUPAC Name3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIInChI=1S/C10H6BrF9N2O4S2/c11-5-3-4(27(21,23)24)1-2-6(5)22-28(25,26)10(19,20)8(14,15)7(12,13)9(16,17)18/h1-3,22H,(H2,21,23,24)
InChIKeyHWLCWXCXOCXVFN-UHFFFAOYSA-N
XLogP3.26
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.19
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide (CID 10697562) is 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide?
The InChIKey is HWLCWXCXOCXVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF9N2O4S2/c11-5-3-4(27(21,23)24)1-2-6(5)22-28(25,26)10(19,20)8(14,15)7(12,13)9(16,17)18/h1-3,22H,(H2,21,23,24).
What are the key properties of 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide?
3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide has a molecular weight of 533.19 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 10697562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).