2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium

C40H39F2IO9S2 — CID 158864629

IUPAC2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium
SMILESIc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13
InChIInChI=1S/C22H26F2O9S.C18H14IS/c23-22(24,34(28,29)30)8-31-18(25)14-12-4-13-15(14)19(26)32-16(13)17(12)33-20(27)21-5-9-1-10(6-21)3-11(2-9)7-21;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h9-17H,1-8H2,(H,28,29,30);1-14H/q;+1/p-1
InChIKeyJBBOPYSSKVJFAH-UHFFFAOYSA-M
MW892.78 g/mol
LogP6.99
Rot. Bonds9

About 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium (PubChem CID 158864629) has the molecular formula C40H39F2IO9S2 and a molecular weight of 892.78 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium
PubChem CID158864629
Molecular FormulaC40H39F2IO9S2
Molecular Weight892.78 g/mol
Exact Mass892.10
IUPAC Name2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium
SMILESIc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13
InChIInChI=1S/C22H26F2O9S.C18H14IS/c23-22(24,34(28,29)30)8-31-18(25)14-12-4-13-15(14)19(26)32-16(13)17(12)33-20(27)21-5-9-1-10(6-21)3-11(2-9)7-21;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h9-17H,1-8H2,(H,28,29,30);1-14H/q;+1/p-1
InChIKeyJBBOPYSSKVJFAH-UHFFFAOYSA-M
XLogP6.99
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.78
LogP ≤ 56.99
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium (CID 158864629) is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium is Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium?
The InChIKey is JBBOPYSSKVJFAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26F2O9S.C18H14IS/c23-22(24,34(28,29)30)8-31-18(25)14-12-4-13-15(14)19(26)32-16(13)17(12)33-20(27)21-5-9-1-10(6-21)3-11(2-9)7-21;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h9-17H,1-8H2,(H,28,29,30);1-14H/q;+1/p-1.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium?
2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium has a molecular weight of 892.78 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;(4-iodophenyl)-diphenylsulfanium is sourced from PubChem (CID 158864629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).