2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C10H4BrF7O5S — CID 129070093

IUPAC2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H4BrF7O5S/c11-3-1-4(12)6(5(13)2-3)7(19)23-8(9(14,15)16)10(17,18)24(20,21)22/h1-2,8H,(H,20,21,22)
InChIKeyVCCZAHFYZAPCCX-UHFFFAOYSA-N
MW449.09 g/mol
LogP3.30
Rot. Bonds4

About 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 129070093) has the molecular formula C10H4BrF7O5S and a molecular weight of 449.09 g/mol. Its IUPAC name is 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID129070093
Molecular FormulaC10H4BrF7O5S
Molecular Weight449.09 g/mol
Exact Mass447.89
IUPAC Name2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H4BrF7O5S/c11-3-1-4(12)6(5(13)2-3)7(19)23-8(9(14,15)16)10(17,18)24(20,21)22/h1-2,8H,(H,20,21,22)
InChIKeyVCCZAHFYZAPCCX-UHFFFAOYSA-N
XLogP3.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.09
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 129070093) is 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is VCCZAHFYZAPCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF7O5S/c11-3-1-4(12)6(5(13)2-3)7(19)23-8(9(14,15)16)10(17,18)24(20,21)22/h1-2,8H,(H,20,21,22).
What are the key properties of 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 449.09 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-difluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).