2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

C10H7F5O5S — CID 129061667

IUPAC2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1c(F)cccc1F
InChIInChI=1S/C10H7F5O5S/c11-5-2-1-3-6(12)8(5)9(16)20-7(10(13,14)15)4-21(17,18)19/h1-3,7H,4H2,(H,17,18,19)
InChIKeyXHXZYDDDNFBQOF-UHFFFAOYSA-N
MW334.22 g/mol
LogP1.94
Rot. Bonds4

About 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061667) has the molecular formula C10H7F5O5S and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061667
Molecular FormulaC10H7F5O5S
Molecular Weight334.22 g/mol
Exact Mass333.99
IUPAC Name2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1c(F)cccc1F
InChIInChI=1S/C10H7F5O5S/c11-5-2-1-3-6(12)8(5)9(16)20-7(10(13,14)15)4-21(17,18)19/h1-3,7H,4H2,(H,17,18,19)
InChIKeyXHXZYDDDNFBQOF-UHFFFAOYSA-N
XLogP1.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 51.94
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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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl benzoate
CID 318226
Sodium 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 2-sulphonatobenzoate
CID 53432501
Methyl 4-(1-(((trifluoromethyl)sulfonyl)oxy)vinyl)benzoate
CID 11066856
2,2,2-Trifluoroethyl 4-fluorobenzoate
CID 22149756
Sodium 2-benzoyloxy-1-hydroxyethanesulfonate
CID 165360402
Dithiolan-4-yl 4-fluorobenzoate
CID 72163284
(1,1-Dioxodithiolan-4-yl) 4-fluorobenzoate
CID 72163431
(1,1-Dioxodithiolan-4-yl) 4-iodobenzoate
CID 72163570
(1,1-Dioxodithiolan-4-yl) 2-iodobenzoate
CID 72163571
(1-Oxodithiolan-4-yl) 4-fluorobenzoate
CID 72163578
ethyl 3-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155531432
ethyl 4-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155548244

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061667) is 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is XHXZYDDDNFBQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O5S/c11-5-2-1-3-6(12)8(5)9(16)20-7(10(13,14)15)4-21(17,18)19/h1-3,7H,4H2,(H,17,18,19).
What are the key properties of 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 334.22 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).