[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate

C11H14O4S — CID 11149197

IUPAC[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCOC2)cc1
InChIInChI=1S/C11H14O4S/c1-9-2-4-11(5-3-9)16(12,13)15-10-6-7-14-8-10/h2-5,10H,6-8H2,1H3/t10-/m1/s1
InChIKeyWWCNXHYRAKUQDB-SNVBAGLBSA-N
MW242.30 g/mol
LogP1.49
Rot. Bonds3

About [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate

[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 11149197) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID11149197
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCOC2)cc1
InChIInChI=1S/C11H14O4S/c1-9-2-4-11(5-3-9)16(12,13)15-10-6-7-14-8-10/h2-5,10H,6-8H2,1H3/t10-/m1/s1
InChIKeyWWCNXHYRAKUQDB-SNVBAGLBSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate (CID 11149197) is [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCOC2)cc1.
What is the InChIKey of [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is WWCNXHYRAKUQDB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9-2-4-11(5-3-9)16(12,13)15-10-6-7-14-8-10/h2-5,10H,6-8H2,1H3/t10-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate?
[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11149197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).