oxolan-2-ylmethyl 4-methylbenzenesulfonate

C12H16O4S — CID 4522871

IUPACoxolan-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCO2)cc1
InChIInChI=1S/C12H16O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-11-3-2-8-15-11/h4-7,11H,2-3,8-9H2,1H3
InChIKeyFDMKROMOVVBUIJ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.88
Rot. Bonds4

About oxolan-2-ylmethyl 4-methylbenzenesulfonate

oxolan-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 4522871) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-methylbenzenesulfonate
PubChem CID4522871
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameoxolan-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCO2)cc1
InChIInChI=1S/C12H16O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-11-3-2-8-15-11/h4-7,11H,2-3,8-9H2,1H3
InChIKeyFDMKROMOVVBUIJ-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.88
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 oxolan-2-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of oxolan-2-ylmethyl 4-methylbenzenesulfonate (CID 4522871) is oxolan-2-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for oxolan-2-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for oxolan-2-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCCO2)cc1.
What is the InChIKey of oxolan-2-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is FDMKROMOVVBUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-11-3-2-8-15-11/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of oxolan-2-ylmethyl 4-methylbenzenesulfonate?
oxolan-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 4522871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).