oxan-4-ylmethyl 4-methylbenzenesulfonate

C13H18O4S — CID 19077576

IUPACoxan-4-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCOCC2)cc1
InChIInChI=1S/C13H18O4S/c1-11-2-4-13(5-3-11)18(14,15)17-10-12-6-8-16-9-7-12/h2-5,12H,6-10H2,1H3
InChIKeyDCBKCZSYJRZBDB-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.13
Rot. Bonds4

About oxan-4-ylmethyl 4-methylbenzenesulfonate

oxan-4-ylmethyl 4-methylbenzenesulfonate (PubChem CID 19077576) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is oxan-4-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 4-methylbenzenesulfonate
PubChem CID19077576
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameoxan-4-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCOCC2)cc1
InChIInChI=1S/C13H18O4S/c1-11-2-4-13(5-3-11)18(14,15)17-10-12-6-8-16-9-7-12/h2-5,12H,6-10H2,1H3
InChIKeyDCBKCZSYJRZBDB-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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-4-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of oxan-4-ylmethyl 4-methylbenzenesulfonate (CID 19077576) is oxan-4-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for oxan-4-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for oxan-4-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCOCC2)cc1.
What is the InChIKey of oxan-4-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is DCBKCZSYJRZBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-11-2-4-13(5-3-11)18(14,15)17-10-12-6-8-16-9-7-12/h2-5,12H,6-10H2,1H3.
What are the key properties of oxan-4-ylmethyl 4-methylbenzenesulfonate?
oxan-4-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19077576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).