1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide

C2H4O11S — CID 88624468

IUPAC1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide
SMILESO=S1(=O)OCCOOOOOOOO1
InChIInChI=1S/C2H4O11S/c3-14(4)6-2-1-5-7-8-9-10-11-12-13-14/h1-2H2
InChIKeyTYTZFHAIFMQSKM-UHFFFAOYSA-N
MW236.11 g/mol
LogP-1.20
Rot. Bonds

About 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide

1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide (PubChem CID 88624468) has the molecular formula C2H4O11S and a molecular weight of 236.11 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide
PubChem CID88624468
Molecular FormulaC2H4O11S
Molecular Weight236.11 g/mol
Exact Mass235.95
IUPAC Name1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide
SMILESO=S1(=O)OCCOOOOOOOO1
InChIInChI=1S/C2H4O11S/c3-14(4)6-2-1-5-7-8-9-10-11-12-13-14/h1-2H2
InChIKeyTYTZFHAIFMQSKM-UHFFFAOYSA-N
XLogP-1.20
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.11
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Oxyethylene sulphate
CID 19814851
2-Hydroperoxyethyl hydrogen sulfate
CID 19981139
2-Sulfooxyethoxy hydrogen sulfate
CID 21849033
1,3,4,6,2,5-Tetraoxadithiocane 2,2,5,5-tetraoxide
CID 53912417
1,2,3,4,5,6,7,9-Octaoxa-8lambda6-thiacycloundecane 8,8-dioxide
CID 87249706
2-(Trioxidanylsulfanyloxy)ethyl hydrogen sulfate
CID 88931464
1,2,3,4,6,5-Pentaoxathiocane 5,5-dioxide
CID 140331548
1,2,3,5,4-Tetraoxathiepane 4,4-dioxide
CID 141946078
Disodium;2-sulfonatooxyethoxy sulfate
CID 174912462
2-Sulfonatooxyethyl sulfate
CID 21412956
2-Sulfooxyethoxy sulfate
CID 21849032

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide?
The IUPAC name of 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide (CID 88624468) is 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide.
What is the SMILES notation for 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide?
The canonical SMILES for 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide is O=S1(=O)OCCOOOOOOOO1.
What is the InChIKey of 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide?
The InChIKey is TYTZFHAIFMQSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O11S/c3-14(4)6-2-1-5-7-8-9-10-11-12-13-14/h1-2H2.
What are the key properties of 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide?
1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide has a molecular weight of 236.11 g/mol, XLogP of -1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide is sourced from PubChem (CID 88624468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).