2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate

C14H18O5S — CID 51351680

IUPAC2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate
SMILESCC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C14H18O5S/c1-14(2)10-11(13(15)19-14)8-9-18-20(16,17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyYRWFQIZZZNFANG-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.12
Rot. Bonds5

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

2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate (PubChem CID 51351680) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate.

Molecular Properties

Compound Name2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate
PubChem CID51351680
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate
SMILESCC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C14H18O5S/c1-14(2)10-11(13(15)19-14)8-9-18-20(16,17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyYRWFQIZZZNFANG-UHFFFAOYSA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.12
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 benzenesulfonate?
The IUPAC name of 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate (CID 51351680) is 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate.
What is the SMILES notation for 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate?
The canonical SMILES for 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate is CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate?
The InChIKey is YRWFQIZZZNFANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-14(2)10-11(13(15)19-14)8-9-18-20(16,17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate?
2-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl benzenesulfonate has a molecular weight of 298.36 g/mol, XLogP of 2.12, 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 benzenesulfonate is sourced from PubChem (CID 51351680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).