(4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate

C13H18O5S — CID 87071561

IUPAC(4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OCC(C)(C)O2)cc1
InChIInChI=1S/C13H18O5S/c1-10-4-6-11(7-5-10)19(14,15)17-8-12-16-9-13(2,3)18-12/h4-7,12H,8-9H2,1-3H3
InChIKeyUVMBCCYBVGUZCE-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.85
Rot. Bonds4

About (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate

(4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 87071561) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID87071561
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OCC(C)(C)O2)cc1
InChIInChI=1S/C13H18O5S/c1-10-4-6-11(7-5-10)19(14,15)17-8-12-16-9-13(2,3)18-12/h4-7,12H,8-9H2,1-3H3
InChIKeyUVMBCCYBVGUZCE-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.85
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 (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate (CID 87071561) is (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OCC(C)(C)O2)cc1.
What is the InChIKey of (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is UVMBCCYBVGUZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10-4-6-11(7-5-10)19(14,15)17-8-12-16-9-13(2,3)18-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate?
(4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87071561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).