[(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

C20H28O5S — CID 57251194

IUPAC[(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2OC2CCCCO2)cc1
InChIInChI=1S/C20H28O5S/c1-14-5-9-17(10-6-14)26(21,22)24-13-18-15-7-8-16(12-15)20(18)25-19-4-2-3-11-23-19/h5-6,9-10,15-16,18-20H,2-4,7-8,11-13H2,1H3/t15-,16+,18-,19?,20+/m1/s1
InChIKeyARRLMXQDTHZXQU-YLCWFMKGSA-N
MW380.51 g/mol
LogP3.66
Rot. Bonds6

About [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

[(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (PubChem CID 57251194) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
PubChem CID57251194
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name[(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2OC2CCCCO2)cc1
InChIInChI=1S/C20H28O5S/c1-14-5-9-17(10-6-14)26(21,22)24-13-18-15-7-8-16(12-15)20(18)25-19-4-2-3-11-23-19/h5-6,9-10,15-16,18-20H,2-4,7-8,11-13H2,1H3/t15-,16+,18-,19?,20+/m1/s1
InChIKeyARRLMXQDTHZXQU-YLCWFMKGSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 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
(3-Hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate
CID 2825185
p-Tolylsulfonic acid, 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl ester
CID 557116
[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methyl 4-methylbenzenesulfonate
CID 134832896
Bicyclo[2.2.1]heptane-2-methanol, 6,6-ethylenedioxy-, p-toluenesulfonate
CID 607934
[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
[(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 11890254
2-[(1R,3aR,4S,7aR)-4-(1-ethoxyethoxy)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl 4-methylbenzenesulfonate
CID 22841414
2-Bicyclo[2.2.1]heptanyl 4-butan-2-ylbenzenesulfonate
CID 22982229
[(1R,2S,3R)-3-(oxan-2-yloxy)-2-pentylcyclopentyl]methyl 4-methylbenzenesulfonate
CID 57024387
[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 122417920

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (CID 57251194) is [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2OC2CCCCO2)cc1.
What is the InChIKey of [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is ARRLMXQDTHZXQU-YLCWFMKGSA-N. The full InChI is InChI=1S/C20H28O5S/c1-14-5-9-17(10-6-14)26(21,22)24-13-18-15-7-8-16(12-15)20(18)25-19-4-2-3-11-23-19/h5-6,9-10,15-16,18-20H,2-4,7-8,11-13H2,1H3/t15-,16+,18-,19?,20+/m1/s1.
What are the key properties of [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
[(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate has a molecular weight of 380.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57251194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).