2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid

C15H12F2O8S2 — CID 129070768

IUPAC2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12F2O8S2/c16-15(17,27(21,22)23)10-24-14(18)11-6-8-12(9-7-11)25-26(19,20)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22,23)
InChIKeyXYBSAOYWGQAIMI-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.09
Rot. Bonds7

About 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 129070768) has the molecular formula C15H12F2O8S2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID129070768
Molecular FormulaC15H12F2O8S2
Molecular Weight422.38 g/mol
Exact Mass421.99
IUPAC Name2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12F2O8S2/c16-15(17,27(21,22)23)10-24-14(18)11-6-8-12(9-7-11)25-26(19,20)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22,23)
InChIKeyXYBSAOYWGQAIMI-UHFFFAOYSA-N
XLogP2.09
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-(styrylsulfonyloxy)benzoate
CID 5863774
Methyl 4-[(4-methylbenzenesulfonyl)oxy]benzoate
CID 1771995
Methyl 4-(benzenesulfonyloxy)benzoate
CID 2901982
4-[3-(Trifluoromethyl)phenyl]sulfonyloxybenzoic acid
CID 8903073
4-(Benzenesulfonyloxy)benzoic acid
CID 348592
Methyl 4-(((trifluoromethyl)sulfonyl)oxy)benzoate
CID 5315090
4-(Nonafluorobutylsulfonyloxy)benzoic acid ethyl ester
CID 10789614
Ethyl 4-hydroxybenzoate sulfate
CID 22908099
Benzoic acid, 4-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester
CID 11120057
Propyl 4-hydroxybenzoate sulfate
CID 121225983
Ethyl 4-(4-methylphenyl)sulfonyloxybenzoate
CID 1772310
Cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate
CID 44518389

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid (CID 129070768) is 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is XYBSAOYWGQAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O8S2/c16-15(17,27(21,22)23)10-24-14(18)11-6-8-12(9-7-11)25-26(19,20)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22,23).
What are the key properties of 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid?
2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 422.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyloxy)benzoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 129070768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).