2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride

C16H6Br2Cl2F8O6S2 — CID 22467805

IUPAC2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(-c2ccc(OC(F)(F)C(F)(F)Br)c(S(=O)(=O)Cl)c2)ccc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C16H6Br2Cl2F8O6S2/c17-13(21,22)15(25,26)33-9-3-1-7(5-11(9)35(19,29)30)8-2-4-10(12(6-8)36(20,31)32)34-16(27,28)14(18,23)24/h1-6H
InChIKeyBBZPKFXFQICBAU-UHFFFAOYSA-N
MW741.05 g/mol
LogP7.13
Rot. Bonds9

About 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride

2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride (PubChem CID 22467805) has the molecular formula C16H6Br2Cl2F8O6S2 and a molecular weight of 741.05 g/mol. Its IUPAC name is 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride
PubChem CID22467805
Molecular FormulaC16H6Br2Cl2F8O6S2
Molecular Weight741.05 g/mol
Exact Mass737.72
IUPAC Name2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(-c2ccc(OC(F)(F)C(F)(F)Br)c(S(=O)(=O)Cl)c2)ccc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C16H6Br2Cl2F8O6S2/c17-13(21,22)15(25,26)33-9-3-1-7(5-11(9)35(19,29)30)8-2-4-10(12(6-8)36(20,31)32)34-16(27,28)14(18,23)24/h1-6H
InChIKeyBBZPKFXFQICBAU-UHFFFAOYSA-N
XLogP7.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.05
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride 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 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride?
The IUPAC name of 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride (CID 22467805) is 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride?
The canonical SMILES for 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride is O=S(=O)(Cl)c1cc(-c2ccc(OC(F)(F)C(F)(F)Br)c(S(=O)(=O)Cl)c2)ccc1OC(F)(F)C(F)(F)Br.
What is the InChIKey of 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride?
The InChIKey is BBZPKFXFQICBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2Cl2F8O6S2/c17-13(21,22)15(25,26)33-9-3-1-7(5-11(9)35(19,29)30)8-2-4-10(12(6-8)36(20,31)32)34-16(27,28)14(18,23)24/h1-6H.
What are the key properties of 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride?
2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride has a molecular weight of 741.05 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-chlorosulfonylphenyl]benzenesulfonyl chloride is sourced from PubChem (CID 22467805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).