6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate

C13H16O4S — CID 129316710

IUPAC6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3OC3C2)cc1
InChIInChI=1S/C13H16O4S/c1-9-2-4-11(5-3-9)18(14,15)16-8-10-6-12-13(7-10)17-12/h2-5,10,12-13H,6-8H2,1H3
InChIKeyFKCDDERSDRSUEM-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.88
Rot. Bonds4

About 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate

6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate (PubChem CID 129316710) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
PubChem CID129316710
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC3OC3C2)cc1
InChIInChI=1S/C13H16O4S/c1-9-2-4-11(5-3-9)18(14,15)16-8-10-6-12-13(7-10)17-12/h2-5,10,12-13H,6-8H2,1H3
InChIKeyFKCDDERSDRSUEM-UHFFFAOYSA-N
XLogP1.88
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(3aR,5R,6R,6aR)-2,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl 4-methylbenzenesulfonate
CID 102451506

Frequently Asked Questions

What is the IUPAC name of 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate (CID 129316710) is 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC3OC3C2)cc1.
What is the InChIKey of 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is FKCDDERSDRSUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-2-4-11(5-3-9)18(14,15)16-8-10-6-12-13(7-10)17-12/h2-5,10,12-13H,6-8H2,1H3.
What are the key properties of 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate?
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 268.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 129316710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).