spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate

C17H22O5S — CID 607934

IUPACspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CC2C2(C3)OCCO2)cc1
InChIInChI=1S/C17H22O5S/c1-12-2-4-15(5-3-12)23(18,19)22-11-14-8-13-9-16(14)17(10-13)20-6-7-21-17/h2-5,13-14,16H,6-11H2,1H3
InChIKeyXYQUKCCLEMGTNK-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.49
Rot. Bonds4

About spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate

spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate (PubChem CID 607934) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate
PubChem CID607934
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Namespiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CC2C2(C3)OCCO2)cc1
InChIInChI=1S/C17H22O5S/c1-12-2-4-15(5-3-12)23(18,19)22-11-14-8-13-9-16(14)17(10-13)20-6-7-21-17/h2-5,13-14,16H,6-11H2,1H3
InChIKeyXYQUKCCLEMGTNK-UHFFFAOYSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,7-Dimethoxy-2-norbornyl tosylate
CID 300986
p-Tolylsulfonic acid, 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl ester
CID 557116
[(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate
CID 10739542
(1R,4R,7S)-1,7-Dimethyl-7-(phenylsulfonylmethyl)spiro[bicyclo[2.2.1]heptane-2,2'-1,3-dioxolane]
CID 91346939
[6-(4-Methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 2802968
[(1R,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 15195802
[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 101012298
2-Bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate
CID 22982229
[(1S,2R,3S,4R)-3-(propan-2-yloxycarbonyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
CID 53683777
[(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 57251194
[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate
CID 58661762
[(3S,5S)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate
CID 58687829

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate (CID 607934) is spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC3CC2C2(C3)OCCO2)cc1.
What is the InChIKey of spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is XYQUKCCLEMGTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-12-2-4-15(5-3-12)23(18,19)22-11-14-8-13-9-16(14)17(10-13)20-6-7-21-17/h2-5,13-14,16H,6-11H2,1H3.
What are the key properties of spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate?
spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 338.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 607934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).