7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate

C14H18O4S — CID 550187

IUPAC7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CCC2O3)cc1
InChIInChI=1S/C14H18O4S/c1-10-2-5-13(6-3-10)19(15,16)17-9-11-8-12-4-7-14(11)18-12/h2-3,5-6,11-12,14H,4,7-9H2,1H3
InChIKeyPNWQDGADYLNCMH-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.27
Rot. Bonds4

About 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate

7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 550187) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate
PubChem CID550187
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3CCC2O3)cc1
InChIInChI=1S/C14H18O4S/c1-10-2-5-13(6-3-10)19(15,16)17-9-11-8-12-4-7-14(11)18-12/h2-3,5-6,11-12,14H,4,7-9H2,1H3
InChIKeyPNWQDGADYLNCMH-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexyl p-toluenesulfonate
CID 13722
(Tetrahydro-2H-pyran-4-yl)methyl 4-methylbenzenesulfonate
CID 19077576
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
[6-(4-Methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 268061
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfinate
CID 329519
4-Methoxycyclohexyl tosylate, cis-
CID 60517
Bicyclo[2.2.1]hept-2-yl 4-methylbenzenesulfonate
CID 289150
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675
4-Methylcyclohexyl 4-methylbenzenesulfonate
CID 241377
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfonate
CID 586629
(S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-methylbenzenesulfinate
CID 10613745
Cyclohexylmethyl 4-methylbenzenesulfonate
CID 11807699

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate (CID 550187) is 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC3CCC2O3)cc1.
What is the InChIKey of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is PNWQDGADYLNCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10-2-5-13(6-3-10)19(15,16)17-9-11-8-12-4-7-14(11)18-12/h2-3,5-6,11-12,14H,4,7-9H2,1H3.
What are the key properties of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate?
7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 282.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 550187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).