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

C15H20O5S — CID 51351663

IUPAC2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)20-14(12)16/h4-7,12H,8-10H2,1-3H3
InChIKeyLKJRANIILUHHJW-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.43
Rot. Bonds5

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

2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 51351663) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate
PubChem CID51351663
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CC(C)(C)OC2=O)cc1
InChIInChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)20-14(12)16/h4-7,12H,8-10H2,1-3H3
InChIKeyLKJRANIILUHHJW-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.43
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 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate (CID 51351663) is 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2CC(C)(C)OC2=O)cc1.
What is the InChIKey of 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is LKJRANIILUHHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)20-14(12)16/h4-7,12H,8-10H2,1-3H3.
What are the key properties of 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate?
2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 312.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 51351663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).