3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate

C16H22O5S — CID 11659876

IUPAC3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate
SMILESCCC1(CCCOS(=O)(=O)c2ccc(C)cc2)CCC(=O)O1
InChIInChI=1S/C16H22O5S/c1-3-16(11-9-15(17)21-16)10-4-12-20-22(18,19)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyXAQIHOMMKXXRDO-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.97
Rot. Bonds7

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

3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate (PubChem CID 11659876) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate
PubChem CID11659876
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate
SMILESCCC1(CCCOS(=O)(=O)c2ccc(C)cc2)CCC(=O)O1
InChIInChI=1S/C16H22O5S/c1-3-16(11-9-15(17)21-16)10-4-12-20-22(18,19)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyXAQIHOMMKXXRDO-UHFFFAOYSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.97
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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Related Compounds

Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
4-(7-Methoxy-7-oxoheptan-2-yl)benzene-1-sulfonic acid
CID 100942737
diMe-SPA6DC
CID 137628339
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 45257415
(4-Fluoro-7-oxooctyl) 4-methylbenzenesulfonate
CID 154713613
Methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154713639
Ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
CID 154714998
Ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154714999

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate (CID 11659876) is 3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate is CCC1(CCCOS(=O)(=O)c2ccc(C)cc2)CCC(=O)O1.
What is the InChIKey of 3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is XAQIHOMMKXXRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-3-16(11-9-15(17)21-16)10-4-12-20-22(18,19)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate?
3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 326.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11659876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).