(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate

C14H18O5S — CID 45266877

IUPAC(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3
InChIKeyKPFZKOVGENAVRB-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.04
Rot. Bonds4

About (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate

(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate (PubChem CID 45266877) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate
PubChem CID45266877
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3
InChIKeyKPFZKOVGENAVRB-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate (CID 45266877) is (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(C)(C)OC2=O)cc1.
What is the InChIKey of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is KPFZKOVGENAVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3.
What are the key properties of (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate?
(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 298.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 45266877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).