[(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate

C12H14O5S — CID 11032923

IUPAC[(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2COC(=O)C2)cc1
InChIInChI=1S/C12H14O5S/c1-9-2-4-11(5-3-9)18(14,15)17-8-10-6-12(13)16-7-10/h2-5,10H,6-8H2,1H3/t10-/m0/s1
InChIKeyRFAIYHKOGYQKLB-JTQLQIEISA-N
MW270.31 g/mol
LogP1.26
Rot. Bonds4

About [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate

[(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11032923) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID11032923
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name[(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2COC(=O)C2)cc1
InChIInChI=1S/C12H14O5S/c1-9-2-4-11(5-3-9)18(14,15)17-8-10-6-12(13)16-7-10/h2-5,10H,6-8H2,1H3/t10-/m0/s1
InChIKeyRFAIYHKOGYQKLB-JTQLQIEISA-N
XLogP1.26
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 ≤ 51.26
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 [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate (CID 11032923) is [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2COC(=O)C2)cc1.
What is the InChIKey of [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RFAIYHKOGYQKLB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O5S/c1-9-2-4-11(5-3-9)18(14,15)17-8-10-6-12(13)16-7-10/h2-5,10H,6-8H2,1H3/t10-/m0/s1.
What are the key properties of [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate?
[(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 270.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11032923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).