3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate

C18H26O5S — CID 118947215

IUPAC3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate
SMILESCCC1(CC)CC(CCCOS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C18H26O5S/c1-4-18(5-2)13-15(23-17(18)19)7-6-12-22-24(20,21)16-10-8-14(3)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyQOSJEJOTLABHRU-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.60
Rot. Bonds8

About 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate

3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate (PubChem CID 118947215) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate
PubChem CID118947215
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate
SMILESCCC1(CC)CC(CCCOS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C18H26O5S/c1-4-18(5-2)13-15(23-17(18)19)7-6-12-22-24(20,21)16-10-8-14(3)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyQOSJEJOTLABHRU-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate (CID 118947215) is 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate is CCC1(CC)CC(CCCOS(=O)(=O)c2ccc(C)cc2)OC1=O.
What is the InChIKey of 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is QOSJEJOTLABHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5S/c1-4-18(5-2)13-15(23-17(18)19)7-6-12-22-24(20,21)16-10-8-14(3)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3.
What are the key properties of 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate?
3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 354.47 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118947215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).