(1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate

C16H20O5S — CID 71464237

IUPAC(1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CCOC3=O)CC2)cc1
InChIInChI=1S/C16H20O5S/c1-12-2-4-14(5-3-12)22(18,19)21-13-6-8-16(9-7-13)10-11-20-15(16)17/h2-5,13H,6-11H2,1H3
InChIKeyDBKZUCQWNIAKEC-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.58
Rot. Bonds3

About (1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate

(1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate (PubChem CID 71464237) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is (1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate
PubChem CID71464237
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name(1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CCOC3=O)CC2)cc1
InChIInChI=1S/C16H20O5S/c1-12-2-4-14(5-3-12)22(18,19)21-13-6-8-16(9-7-13)10-11-20-15(16)17/h2-5,13H,6-11H2,1H3
InChIKeyDBKZUCQWNIAKEC-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.58
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-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate (CID 71464237) is (1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3(CCOC3=O)CC2)cc1.
What is the InChIKey of (1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate?
The InChIKey is DBKZUCQWNIAKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-12-2-4-14(5-3-12)22(18,19)21-13-6-8-16(9-7-13)10-11-20-15(16)17/h2-5,13H,6-11H2,1H3.
What are the key properties of (1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate?
(1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate has a molecular weight of 324.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2-oxaspiro[4.5]decan-8-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 71464237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).