1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium

C33H30F2O9S2 — CID 86640942

IUPAC1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H16F2O9S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)12(18)25-10-6-3-7-9(14(20)26-11(7)10)8(6)13(19)24-4-15(16,17)27(21,22)23/h1-15H;6-11H,1,3-4H2,2H3,(H,21,22,23)/q+1;/p-1
InChIKeySXYDGRRVBSDZIV-UHFFFAOYSA-M
MW672.72 g/mol
LogP4.74
Rot. Bonds9

About 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium

1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium (PubChem CID 86640942) has the molecular formula C33H30F2O9S2 and a molecular weight of 672.72 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium
PubChem CID86640942
Molecular FormulaC33H30F2O9S2
Molecular Weight672.72 g/mol
Exact Mass672.13
IUPAC Name1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H16F2O9S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)12(18)25-10-6-3-7-9(14(20)26-11(7)10)8(6)13(19)24-4-15(16,17)27(21,22)23/h1-15H;6-11H,1,3-4H2,2H3,(H,21,22,23)/q+1;/p-1
InChIKeySXYDGRRVBSDZIV-UHFFFAOYSA-M
XLogP4.74
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.72
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium (CID 86640942) is 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium?
The InChIKey is SXYDGRRVBSDZIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H16F2O9S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)12(18)25-10-6-3-7-9(14(20)26-11(7)10)8(6)13(19)24-4-15(16,17)27(21,22)23/h1-15H;6-11H,1,3-4H2,2H3,(H,21,22,23)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium has a molecular weight of 672.72 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86640942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).