oxan-2-ylmethyl 4-methylbenzenesulfonate

C13H18O4S — CID 12641003

IUPACoxan-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCCO2)cc1
InChIInChI=1S/C13H18O4S/c1-11-5-7-13(8-6-11)18(14,15)17-10-12-4-2-3-9-16-12/h5-8,12H,2-4,9-10H2,1H3
InChIKeyYNBDZQRMEDQOQM-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.27
Rot. Bonds4

About oxan-2-ylmethyl 4-methylbenzenesulfonate

oxan-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 12641003) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is oxan-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 4-methylbenzenesulfonate
PubChem CID12641003
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameoxan-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCCO2)cc1
InChIInChI=1S/C13H18O4S/c1-11-5-7-13(8-6-11)18(14,15)17-10-12-4-2-3-9-16-12/h5-8,12H,2-4,9-10H2,1H3
InChIKeyYNBDZQRMEDQOQM-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.27
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 oxan-2-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of oxan-2-ylmethyl 4-methylbenzenesulfonate (CID 12641003) is oxan-2-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for oxan-2-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for oxan-2-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCCCO2)cc1.
What is the InChIKey of oxan-2-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is YNBDZQRMEDQOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-11-5-7-13(8-6-11)18(14,15)17-10-12-4-2-3-9-16-12/h5-8,12H,2-4,9-10H2,1H3.
What are the key properties of oxan-2-ylmethyl 4-methylbenzenesulfonate?
oxan-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12641003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).