propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate

C24H34O7S2 — CID 139974866

IUPACpropan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate
SMILESCC(C)OC(=O)c1ccc(C(=O)CS(C)(C)OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1
InChIInChI=1S/C24H34O7S2/c1-16(2)30-22(27)18-9-7-17(8-10-18)20(25)14-32(5,6)31-33(28,29)15-24-12-11-19(13-21(24)26)23(24,3)4/h7-10,16,19H,11-15H2,1-6H3
InChIKeyXPSAWSMJYDFEJC-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.16
Rot. Bonds9

About propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate

propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate (PubChem CID 139974866) has the molecular formula C24H34O7S2 and a molecular weight of 498.66 g/mol. Its IUPAC name is propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate
PubChem CID139974866
Molecular FormulaC24H34O7S2
Molecular Weight498.66 g/mol
Exact Mass498.17
IUPAC Namepropan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate
SMILESCC(C)OC(=O)c1ccc(C(=O)CS(C)(C)OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1
InChIInChI=1S/C24H34O7S2/c1-16(2)30-22(27)18-9-7-17(8-10-18)20(25)14-32(5,6)31-33(28,29)15-24-12-11-19(13-21(24)26)23(24,3)4/h7-10,16,19H,11-15H2,1-6H3
InChIKeyXPSAWSMJYDFEJC-UHFFFAOYSA-N
XLogP4.16
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975009
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
[2-(4-nitrophenyl)-2-oxoethyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 57386989
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
[3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975108
phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974936
[methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 130318783
CID 53427530
CID 53427530
(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974945
[cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139912238
(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974889
CID 175872146
CID 175872146

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate?
The IUPAC name of propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate (CID 139974866) is propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate is CC(C)OC(=O)c1ccc(C(=O)CS(C)(C)OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate?
The InChIKey is XPSAWSMJYDFEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7S2/c1-16(2)30-22(27)18-9-7-17(8-10-18)20(25)14-32(5,6)31-33(28,29)15-24-12-11-19(13-21(24)26)23(24,3)4/h7-10,16,19H,11-15H2,1-6H3.
What are the key properties of propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate?
propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate has a molecular weight of 498.66 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy-dimethyl-λ4-sulfanyl]acetyl]benzoate is sourced from PubChem (CID 139974866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).