2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate

C17H13F2O8S2- — CID 176845935

IUPAC2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate
SMILESC=Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H14F2O8S2/c1-2-12-7-9-13(10-8-12)28(21,22)27-15-6-4-3-5-14(15)16(20)26-11-17(18,19)29(23,24)25/h2-10H,1,11H2,(H,23,24,25)/p-1
InChIKeyXCEUDWUXCZAAQE-UHFFFAOYSA-M
MW447.41 g/mol
LogP2.39
Rot. Bonds8

About 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate

2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 176845935) has the molecular formula C17H13F2O8S2- and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID176845935
Molecular FormulaC17H13F2O8S2-
Molecular Weight447.41 g/mol
Exact Mass447.00
IUPAC Name2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate
SMILESC=Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H14F2O8S2/c1-2-12-7-9-13(10-8-12)28(21,22)27-15-6-4-3-5-14(15)16(20)26-11-17(18,19)29(23,24)25/h2-10H,1,11H2,(H,23,24,25)/p-1
InChIKeyXCEUDWUXCZAAQE-UHFFFAOYSA-M
XLogP2.39
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate 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

2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
CID 59283783
2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 177115370
2-[2-(5-ethenyl-2-hydroxybenzoyl)oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonate
CID 177295117
4-(4-ethenylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 176866025
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 59283776
prop-2-enyl 2-sulfooxybenzoate
CID 175173068
4-(2-methoxycarbonylphenoxy)sulfonylbenzoic acid
CID 4737368
sodium;hydride;phenyl 4-ethenylbenzenesulfonate
CID 174943153
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
CID 155610354

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate (CID 176845935) is 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate is C=Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is XCEUDWUXCZAAQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F2O8S2/c1-2-12-7-9-13(10-8-12)28(21,22)27-15-6-4-3-5-14(15)16(20)26-11-17(18,19)29(23,24)25/h2-10H,1,11H2,(H,23,24,25)/p-1.
What are the key properties of 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate?
2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 447.41 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethenylphenyl)sulfonyloxybenzoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 176845935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).