1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate

C15H20O5S — CID 567489

IUPAC1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H20O5S/c1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15/h2-5,13H,6-11H2,1H3
InChIKeyOWOKCUXVMOFUSP-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.39
Rot. Bonds3

About 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate

1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate (PubChem CID 567489) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
PubChem CID567489
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H20O5S/c1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15/h2-5,13H,6-11H2,1H3
InChIKeyOWOKCUXVMOFUSP-UHFFFAOYSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate (CID 567489) is 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate?
The InChIKey is OWOKCUXVMOFUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15/h2-5,13H,6-11H2,1H3.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate?
1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate has a molecular weight of 312.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 567489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).