3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride

C10H3Br2F9O4S — CID 20675566

IUPAC3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(OC(F)(F)C(F)(F)Br)c(OC(F)(F)C(F)(F)Br)c1
InChIInChI=1S/C10H3Br2F9O4S/c11-7(13,14)9(17,18)24-5-2-1-4(26(21,22)23)3-6(5)25-10(19,20)8(12,15)16/h1-3H
InChIKeyIBYHMZJFNLHZJF-UHFFFAOYSA-N
MW549.99 g/mol
LogP5.26
Rot. Bonds7

About 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride

3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride (PubChem CID 20675566) has the molecular formula C10H3Br2F9O4S and a molecular weight of 549.99 g/mol. Its IUPAC name is 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride.

Molecular Properties

Compound Name3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride
PubChem CID20675566
Molecular FormulaC10H3Br2F9O4S
Molecular Weight549.99 g/mol
Exact Mass547.80
IUPAC Name3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(OC(F)(F)C(F)(F)Br)c(OC(F)(F)C(F)(F)Br)c1
InChIInChI=1S/C10H3Br2F9O4S/c11-7(13,14)9(17,18)24-5-2-1-4(26(21,22)23)3-6(5)25-10(19,20)8(12,15)16/h1-3H
InChIKeyIBYHMZJFNLHZJF-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.99
LogP ≤ 55.26
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 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride?
The IUPAC name of 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride (CID 20675566) is 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride.
What is the SMILES notation for 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride?
The canonical SMILES for 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(OC(F)(F)C(F)(F)Br)c(OC(F)(F)C(F)(F)Br)c1.
What is the InChIKey of 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride?
The InChIKey is IBYHMZJFNLHZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Br2F9O4S/c11-7(13,14)9(17,18)24-5-2-1-4(26(21,22)23)3-6(5)25-10(19,20)8(12,15)16/h1-3H.
What are the key properties of 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride?
3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride has a molecular weight of 549.99 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl fluoride is sourced from PubChem (CID 20675566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).