4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate

C16H24O5S — CID 88707047

IUPAC4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOC2CCCCO2)cc1
InChIInChI=1S/C16H24O5S/c1-14-7-9-15(10-8-14)22(17,18)21-13-5-4-12-20-16-6-2-3-11-19-16/h7-10,16H,2-6,11-13H2,1H3
InChIKeyAJNHWFXUFROOFB-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.02
Rot. Bonds8

About 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate

4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate (PubChem CID 88707047) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate
PubChem CID88707047
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOC2CCCCO2)cc1
InChIInChI=1S/C16H24O5S/c1-14-7-9-15(10-8-14)22(17,18)21-13-5-4-12-20-16-6-2-3-11-19-16/h7-10,16H,2-6,11-13H2,1H3
InChIKeyAJNHWFXUFROOFB-UHFFFAOYSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.02
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 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate (CID 88707047) is 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCOC2CCCCO2)cc1.
What is the InChIKey of 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate?
The InChIKey is AJNHWFXUFROOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-14-7-9-15(10-8-14)22(17,18)21-13-5-4-12-20-16-6-2-3-11-19-16/h7-10,16H,2-6,11-13H2,1H3.
What are the key properties of 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate?
4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate has a molecular weight of 328.43 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88707047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).