[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate

C12H12O5S — CID 5383654

IUPAC[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C2\CCOC2=O)cc1
InChIInChI=1S/C12H12O5S/c1-9-2-4-11(5-3-9)18(14,15)17-8-10-6-7-16-12(10)13/h2-5,8H,6-7H2,1H3/b10-8+
InChIKeyJIKRVELHQCDOSV-CSKARUKUSA-N
MW268.29 g/mol
LogP1.53
Rot. Bonds3

About [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate

[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate (PubChem CID 5383654) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate
PubChem CID5383654
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C2\CCOC2=O)cc1
InChIInChI=1S/C12H12O5S/c1-9-2-4-11(5-3-9)18(14,15)17-8-10-6-7-16-12(10)13/h2-5,8H,6-7H2,1H3/b10-8+
InChIKeyJIKRVELHQCDOSV-CSKARUKUSA-N
XLogP1.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate (CID 5383654) is [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C=C2\CCOC2=O)cc1.
What is the InChIKey of [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate?
The InChIKey is JIKRVELHQCDOSV-CSKARUKUSA-N. The full InChI is InChI=1S/C12H12O5S/c1-9-2-4-11(5-3-9)18(14,15)17-8-10-6-7-16-12(10)13/h2-5,8H,6-7H2,1H3/b10-8+.
What are the key properties of [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate?
[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate has a molecular weight of 268.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5383654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).