2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate

C18H13F2O6S- — CID 140673030

IUPAC2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate
SMILESC=Cc1ccc(Oc2c(F)c(C(C)=O)c(S(=O)(=O)[O-])c(C(C)=O)c2F)cc1
InChIInChI=1S/C18H14F2O6S/c1-4-11-5-7-12(8-6-11)26-17-15(19)13(9(2)21)18(27(23,24)25)14(10(3)22)16(17)20/h4-8H,1H2,2-3H3,(H,23,24,25)/p-1
InChIKeySSZSUULFLLFAPP-UHFFFAOYSA-M
MW395.36 g/mol
LogP3.71
Rot. Bonds6

About 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate

2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate (PubChem CID 140673030) has the molecular formula C18H13F2O6S- and a molecular weight of 395.36 g/mol. Its IUPAC name is 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate.

Molecular Properties

Compound Name2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate
PubChem CID140673030
Molecular FormulaC18H13F2O6S-
Molecular Weight395.36 g/mol
Exact Mass395.04
IUPAC Name2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate
SMILESC=Cc1ccc(Oc2c(F)c(C(C)=O)c(S(=O)(=O)[O-])c(C(C)=O)c2F)cc1
InChIInChI=1S/C18H14F2O6S/c1-4-11-5-7-12(8-6-11)26-17-15(19)13(9(2)21)18(27(23,24)25)14(10(3)22)16(17)20/h4-8H,1H2,2-3H3,(H,23,24,25)/p-1
InChIKeySSZSUULFLLFAPP-UHFFFAOYSA-M
XLogP3.71
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-Diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonic acid
CID 118048577
2-Acetyl-6-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
CID 140396509
2-Fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride
CID 158222913
4-Benzoyloxy-2,3,5-trifluoro-6-prop-1-en-2-ylbenzenesulfonic acid
CID 174331786
2,3-Difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 176605049
2,3,5,6-Tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate
CID 176607363
2-benzoyl-N,N-difluoro-4-methoxybenzenesulfonamide
CID 177933663
(3-Acetylphenyl) 4-(trifluoromethoxy)benzenesulfonate
CID 24419511
(3-Acetylphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52410100
4-[4-(2,6-Difluorobenzoyl)phenoxy]benzenesulfonic acid
CID 101838080
3-[3,5-Bis(4-fluorobenzoyl)phenoxy]propane-1-sulfonic acid
CID 102378972
(3-Acetyl-4-fluorophenyl) 4-methoxybenzenesulfonate
CID 125468043

Frequently Asked Questions

What is the IUPAC name of 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate?
The IUPAC name of 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate (CID 140673030) is 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate.
What is the SMILES notation for 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate?
The canonical SMILES for 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate is C=Cc1ccc(Oc2c(F)c(C(C)=O)c(S(=O)(=O)[O-])c(C(C)=O)c2F)cc1.
What is the InChIKey of 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate?
The InChIKey is SSZSUULFLLFAPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F2O6S/c1-4-11-5-7-12(8-6-11)26-17-15(19)13(9(2)21)18(27(23,24)25)14(10(3)22)16(17)20/h4-8H,1H2,2-3H3,(H,23,24,25)/p-1.
What are the key properties of 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate?
2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate has a molecular weight of 395.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diacetyl-4-(4-ethenylphenoxy)-3,5-difluorobenzenesulfonate is sourced from PubChem (CID 140673030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).