(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C16H8BrF17O3S — CID 100964574

IUPAC(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCc1cc(Br)cc(C)c1OS(=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
InChIInChI=1S/C16H8BrF17O3S/c1-5-3-7(17)4-6(2)8(5)37-38(35,36)16(33,34)14(28,29)12(24,25)10(20,21)9(18,19)11(22,23)13(26,27)15(30,31)32/h3-4H,1-2H3
InChIKeyASCKYOQVOYSRAL-UHFFFAOYSA-N
MW683.17 g/mol
LogP7.74
Rot. Bonds9

About (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 100964574) has the molecular formula C16H8BrF17O3S and a molecular weight of 683.17 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID100964574
Molecular FormulaC16H8BrF17O3S
Molecular Weight683.17 g/mol
Exact Mass681.91
IUPAC Name(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCc1cc(Br)cc(C)c1OS(=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
InChIInChI=1S/C16H8BrF17O3S/c1-5-3-7(17)4-6(2)8(5)37-38(35,36)16(33,34)14(28,29)12(24,25)10(20,21)9(18,19)11(22,23)13(26,27)15(30,31)32/h3-4H,1-2H3
InChIKeyASCKYOQVOYSRAL-UHFFFAOYSA-N
XLogP7.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.17
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-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-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 100964574) is (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is Cc1cc(Br)cc(C)c1OS(=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.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is ASCKYOQVOYSRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF17O3S/c1-5-3-7(17)4-6(2)8(5)37-38(35,36)16(33,34)14(28,29)12(24,25)10(20,21)9(18,19)11(22,23)13(26,27)15(30,31)32/h3-4H,1-2H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 683.17 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 100964574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).