2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride

C16H6Br2F10O6S2 — CID 22467810

IUPAC2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1cc(-c2ccc(OC(F)(F)C(F)(F)Br)c(S(=O)(=O)F)c2)ccc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C16H6Br2F10O6S2/c17-13(19,20)15(23,24)33-9-3-1-7(5-11(9)35(27,29)30)8-2-4-10(12(6-8)36(28,31)32)34-16(25,26)14(18,21)22/h1-6H
InChIKeyGMPPRNLSSVMSDS-UHFFFAOYSA-N
MW708.14 g/mol
LogP6.59
Rot. Bonds9

About 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride

2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride (PubChem CID 22467810) has the molecular formula C16H6Br2F10O6S2 and a molecular weight of 708.14 g/mol. Its IUPAC name is 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride
PubChem CID22467810
Molecular FormulaC16H6Br2F10O6S2
Molecular Weight708.14 g/mol
Exact Mass705.78
IUPAC Name2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1cc(-c2ccc(OC(F)(F)C(F)(F)Br)c(S(=O)(=O)F)c2)ccc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C16H6Br2F10O6S2/c17-13(19,20)15(23,24)33-9-3-1-7(5-11(9)35(27,29)30)8-2-4-10(12(6-8)36(28,31)32)34-16(25,26)14(18,21)22/h1-6H
InChIKeyGMPPRNLSSVMSDS-UHFFFAOYSA-N
XLogP6.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.14
LogP ≤ 56.59
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'}

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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-fluorosulfonylphenyl]benzenesulfonyl fluoride?
The IUPAC name of 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride (CID 22467810) is 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride.
What is the SMILES notation for 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride?
The canonical SMILES for 2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride is O=S(=O)(F)c1cc(-c2ccc(OC(F)(F)C(F)(F)Br)c(S(=O)(=O)F)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-fluorosulfonylphenyl]benzenesulfonyl fluoride?
The InChIKey is GMPPRNLSSVMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2F10O6S2/c17-13(19,20)15(23,24)33-9-3-1-7(5-11(9)35(27,29)30)8-2-4-10(12(6-8)36(28,31)32)34-16(25,26)14(18,21)22/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-fluorosulfonylphenyl]benzenesulfonyl fluoride?
2-(2-bromo-1,1,2,2-tetrafluoroethoxy)-5-[4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-fluorosulfonylphenyl]benzenesulfonyl fluoride has a molecular weight of 708.14 g/mol, XLogP of 6.59, 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-fluorosulfonylphenyl]benzenesulfonyl fluoride is sourced from PubChem (CID 22467810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).