[cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C24H40O5S2 — CID 139912238

IUPAC[cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(C)(CC(=O)C1CCCC1)C1CCCCC1)C(=O)C2
InChIInChI=1S/C24H40O5S2/c1-23(2)19-13-14-24(23,22(26)15-19)17-31(27,28)29-30(3,20-11-5-4-6-12-20)16-21(25)18-9-7-8-10-18/h18-20H,4-17H2,1-3H3
InChIKeyVHLIGXAZXKTNBI-UHFFFAOYSA-N
MW472.71 g/mol
LogP5.17
Rot. Bonds8

About [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139912238) has the molecular formula C24H40O5S2 and a molecular weight of 472.71 g/mol. Its IUPAC name is [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139912238
Molecular FormulaC24H40O5S2
Molecular Weight472.71 g/mol
Exact Mass472.23
IUPAC Name[cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(C)(CC(=O)C1CCCC1)C1CCCCC1)C(=O)C2
InChIInChI=1S/C24H40O5S2/c1-23(2)19-13-14-24(23,22(26)15-19)17-31(27,28)29-30(3,20-11-5-4-6-12-20)16-21(25)18-9-7-8-10-18/h18-20H,4-17H2,1-3H3
InChIKeyVHLIGXAZXKTNBI-UHFFFAOYSA-N
XLogP5.17
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139912238) is [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OS(C)(CC(=O)C1CCCC1)C1CCCCC1)C(=O)C2.
What is the InChIKey of [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is VHLIGXAZXKTNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5S2/c1-23(2)19-13-14-24(23,22(26)15-19)17-31(27,28)29-30(3,20-11-5-4-6-12-20)16-21(25)18-9-7-8-10-18/h18-20H,4-17H2,1-3H3.
What are the key properties of [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 472.71 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139912238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).