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

C11H12O6S — CID 14094502

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(=O)O2)cc1
InChIInChI=1S/C11H12O6S/c1-8-2-4-10(5-3-8)18(13,14)16-7-9-6-15-11(12)17-9/h2-5,9H,6-7H2,1H3
InChIKeyYQTSYAZCITXWQP-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.24
Rot. Bonds4

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

(2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 14094502) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID14094502
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(=O)O2)cc1
InChIInChI=1S/C11H12O6S/c1-8-2-4-10(5-3-8)18(13,14)16-7-9-6-15-11(12)17-9/h2-5,9H,6-7H2,1H3
InChIKeyYQTSYAZCITXWQP-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate (CID 14094502) is (2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(=O)O2)cc1.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is YQTSYAZCITXWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S/c1-8-2-4-10(5-3-8)18(13,14)16-7-9-6-15-11(12)17-9/h2-5,9H,6-7H2,1H3.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate?
(2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 272.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14094502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).