(4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C8H4BrF13O3S — CID 98463152

IUPAC(4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4BrF13O3S/c9-6(16,17)3(10,11)1-2-25-26(23,24)8(21,22)5(14,15)4(12,13)7(18,19)20/h1-2H2
InChIKeyMXSGSVQDUWZXOS-UHFFFAOYSA-N
MW507.06 g/mol
LogP4.77
Rot. Bonds8

About (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 98463152) has the molecular formula C8H4BrF13O3S and a molecular weight of 507.06 g/mol. Its IUPAC name is (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID98463152
Molecular FormulaC8H4BrF13O3S
Molecular Weight507.06 g/mol
Exact Mass505.89
IUPAC Name(4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4BrF13O3S/c9-6(16,17)3(10,11)1-2-25-26(23,24)8(21,22)5(14,15)4(12,13)7(18,19)20/h1-2H2
InChIKeyMXSGSVQDUWZXOS-UHFFFAOYSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 98463152) is (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OCCC(F)(F)C(F)(F)Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is MXSGSVQDUWZXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF13O3S/c9-6(16,17)3(10,11)1-2-25-26(23,24)8(21,22)5(14,15)4(12,13)7(18,19)20/h1-2H2.
What are the key properties of (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 507.06 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,3,4,4-tetrafluorobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 98463152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).