4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid

C19H19BrClF7O4S3 — CID 91403868

About 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid

4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid (PubChem CID 91403868) has the molecular formula C19H19BrClF7O4S3 and a molecular weight of 655.90 g/mol. Its IUPAC name is 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid
• PubChem CID: 91403868
• Molecular Formula: C19H19BrClF7O4S3
• Molecular Weight: 655.90 g/mol
• Exact Mass: 653.92
• IUPAC Name: 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid
• SMILES: Cc1cc(F)c(C)c(F)c1.O=C(Cl)c1c(F)cc(Br)cc1F.O=S(=O)(O)C(F)(F)F.SCCCS
• InChI: InChI=1S/C8H8F2.C7H2BrClF2O.C3H8S2.CHF3O3S/c1-5-3-7(9)6(2)8(10)4-5;8-3-1-4(10)6(7(9)12)5(11)2-3;4-2-1-3-5;2-1(3,4)8(5,6)7/h3-4H,1-2H3;1-2H;4-5H,1-3H2;(H,5,6,7)
• InChIKey: XOQWLWGOSWWPGF-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 71.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.90
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid?

The IUPAC name of 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid (CID 91403868) is 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid.

What is the SMILES notation for 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid?

The canonical SMILES for 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid is Cc1cc(F)c(C)c(F)c1.O=C(Cl)c1c(F)cc(Br)cc1F.O=S(=O)(O)C(F)(F)F.SCCCS.

What is the InChIKey of 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid?

The InChIKey is XOQWLWGOSWWPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2.C7H2BrClF2O.C3H8S2.CHF3O3S/c1-5-3-7(9)6(2)8(10)4-5;8-3-1-4(10)6(7(9)12)5(11)2-3;4-2-1-3-5;2-1(3,4)8(5,6)7/h3-4H,1-2H3;1-2H;4-5H,1-3H2;(H,5,6,7).

What are the key properties of 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid?

4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid has a molecular weight of 655.90 g/mol, XLogP of 7.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,6-difluorobenzoyl chloride;1,3-difluoro-2,5-dimethylbenzene;propane-1,3-dithiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 91403868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).