1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide

C2H4O10S — CID 87249706

IUPAC1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide
SMILESO=S1(=O)OCCOOOOOOO1
InChIInChI=1S/C2H4O10S/c3-13(4)6-2-1-5-7-8-9-10-11-12-13/h1-2H2
InChIKeyOVDUALRRMHKDQC-UHFFFAOYSA-N
MW220.11 g/mol
LogP-1.13
Rot. Bonds

About 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide

1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide (PubChem CID 87249706) has the molecular formula C2H4O10S and a molecular weight of 220.11 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide.

Molecular Properties

Compound Name1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide
PubChem CID87249706
Molecular FormulaC2H4O10S
Molecular Weight220.11 g/mol
Exact Mass219.95
IUPAC Name1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide
SMILESO=S1(=O)OCCOOOOOOO1
InChIInChI=1S/C2H4O10S/c3-13(4)6-2-1-5-7-8-9-10-11-12-13/h1-2H2
InChIKeyOVDUALRRMHKDQC-UHFFFAOYSA-N
XLogP-1.13
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide?
The IUPAC name of 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide (CID 87249706) is 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide.
What is the SMILES notation for 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide?
The canonical SMILES for 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide is O=S1(=O)OCCOOOOOOO1.
What is the InChIKey of 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide?
The InChIKey is OVDUALRRMHKDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O10S/c3-13(4)6-2-1-5-7-8-9-10-11-12-13/h1-2H2.
What are the key properties of 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide?
1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide has a molecular weight of 220.11 g/mol, XLogP of -1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,9-octaoxa-8λ6-thiacycloundecane 8,8-dioxide is sourced from PubChem (CID 87249706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).