6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate

C18H28O5S — CID 11187413

IUPAC6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C18H28O5S/c1-16-9-11-17(12-10-16)24(19,20)23-15-6-3-2-5-13-21-18-8-4-7-14-22-18/h9-12,18H,2-8,13-15H2,1H3
InChIKeyYTHCZURIIXEZKL-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.80
Rot. Bonds10

About 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate

6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate (PubChem CID 11187413) has the molecular formula C18H28O5S and a molecular weight of 356.48 g/mol. Its IUPAC name is 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate
PubChem CID11187413
Molecular FormulaC18H28O5S
Molecular Weight356.48 g/mol
Exact Mass356.17
IUPAC Name6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C18H28O5S/c1-16-9-11-17(12-10-16)24(19,20)23-15-6-3-2-5-13-21-18-8-4-7-14-22-18/h9-12,18H,2-8,13-15H2,1H3
InChIKeyYTHCZURIIXEZKL-UHFFFAOYSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate (CID 11187413) is 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCOC2CCCCO2)cc1.
What is the InChIKey of 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate?
The InChIKey is YTHCZURIIXEZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5S/c1-16-9-11-17(12-10-16)24(19,20)23-15-6-3-2-5-13-21-18-8-4-7-14-22-18/h9-12,18H,2-8,13-15H2,1H3.
What are the key properties of 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate?
6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate has a molecular weight of 356.48 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-2-yloxy)hexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11187413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).