(5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate

C12H14O5S — CID 4609541

IUPAC(5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(=O)O2)cc1
InChIInChI=1S/C12H14O5S/c1-9-2-5-11(6-3-9)18(14,15)16-8-10-4-7-12(13)17-10/h2-3,5-6,10H,4,7-8H2,1H3
InChIKeyMGAXYKDBRBNWKT-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.41
Rot. Bonds4

About (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate

(5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 4609541) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID4609541
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name(5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(=O)O2)cc1
InChIInChI=1S/C12H14O5S/c1-9-2-5-11(6-3-9)18(14,15)16-8-10-4-7-12(13)17-10/h2-3,5-6,10H,4,7-8H2,1H3
InChIKeyMGAXYKDBRBNWKT-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.41
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 (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate (CID 4609541) is (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC(=O)O2)cc1.
What is the InChIKey of (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is MGAXYKDBRBNWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-9-2-5-11(6-3-9)18(14,15)16-8-10-4-7-12(13)17-10/h2-3,5-6,10H,4,7-8H2,1H3.
What are the key properties of (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate?
(5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 270.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 4609541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).