2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride

C10H3Br2ClF8O4S — CID 22467807

IUPAC2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OC(F)(F)C(F)(F)Br)cc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C10H3Br2ClF8O4S/c11-7(14,15)9(18,19)24-4-1-2-6(26(13,22)23)5(3-4)25-10(20,21)8(12,16)17/h1-3H
InChIKeyYMNPQUYDHSINRN-UHFFFAOYSA-N
MW566.44 g/mol
LogP5.53
Rot. Bonds7

About 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride

2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride (PubChem CID 22467807) has the molecular formula C10H3Br2ClF8O4S and a molecular weight of 566.44 g/mol. Its IUPAC name is 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride
PubChem CID22467807
Molecular FormulaC10H3Br2ClF8O4S
Molecular Weight566.44 g/mol
Exact Mass563.77
IUPAC Name2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OC(F)(F)C(F)(F)Br)cc1OC(F)(F)C(F)(F)Br
InChIInChI=1S/C10H3Br2ClF8O4S/c11-7(14,15)9(18,19)24-4-1-2-6(26(13,22)23)5(3-4)25-10(20,21)8(12,16)17/h1-3H
InChIKeyYMNPQUYDHSINRN-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride?
The IUPAC name of 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride (CID 22467807) is 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(OC(F)(F)C(F)(F)Br)cc1OC(F)(F)C(F)(F)Br.
What is the InChIKey of 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride?
The InChIKey is YMNPQUYDHSINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Br2ClF8O4S/c11-7(14,15)9(18,19)24-4-1-2-6(26(13,22)23)5(3-4)25-10(20,21)8(12,16)17/h1-3H.
What are the key properties of 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride?
2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride has a molecular weight of 566.44 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 22467807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).