4-octyl-1,3,2-dioxathiolane 2,2-dioxide

C10H20O4S — CID 10082844

IUPAC4-octyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCCCCCCCC1COS(=O)(=O)O1
InChIInChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-10-9-13-15(11,12)14-10/h10H,2-9H2,1H3
InChIKeyFJPXWSMRZLQGLU-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.40
Rot. Bonds7

About 4-octyl-1,3,2-dioxathiolane 2,2-dioxide

4-octyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 10082844) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-octyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-octyl-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID10082844
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name4-octyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCCCCCCCC1COS(=O)(=O)O1
InChIInChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-10-9-13-15(11,12)14-10/h10H,2-9H2,1H3
InChIKeyFJPXWSMRZLQGLU-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octyl-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4-octyl-1,3,2-dioxathiolane 2,2-dioxide (CID 10082844) is 4-octyl-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4-octyl-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4-octyl-1,3,2-dioxathiolane 2,2-dioxide is CCCCCCCCC1COS(=O)(=O)O1.
What is the InChIKey of 4-octyl-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is FJPXWSMRZLQGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-10-9-13-15(11,12)14-10/h10H,2-9H2,1H3.
What are the key properties of 4-octyl-1,3,2-dioxathiolane 2,2-dioxide?
4-octyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 236.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 10082844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).