1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide

C7H6O6S2 — CID 556683

IUPAC1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide
SMILESO=S1(=O)CS(=O)(=O)Oc2ccccc2O1
InChIInChI=1S/C7H6O6S2/c8-14(9)5-15(10,11)13-7-4-2-1-3-6(7)12-14/h1-4H,5H2
InChIKeyBHABKBDFDSDZDM-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.07
Rot. Bonds

About 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide

1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide (PubChem CID 556683) has the molecular formula C7H6O6S2 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide.

Molecular Properties

Compound Name1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide
PubChem CID556683
Molecular FormulaC7H6O6S2
Molecular Weight250.25 g/mol
Exact Mass249.96
IUPAC Name1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide
SMILESO=S1(=O)CS(=O)(=O)Oc2ccccc2O1
InChIInChI=1S/C7H6O6S2/c8-14(9)5-15(10,11)13-7-4-2-1-3-6(7)12-14/h1-4H,5H2
InChIKeyBHABKBDFDSDZDM-UHFFFAOYSA-N
XLogP0.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide?
The IUPAC name of 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide (CID 556683) is 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide.
What is the SMILES notation for 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide?
The canonical SMILES for 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide is O=S1(=O)CS(=O)(=O)Oc2ccccc2O1.
What is the InChIKey of 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide?
The InChIKey is BHABKBDFDSDZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S2/c8-14(9)5-15(10,11)13-7-4-2-1-3-6(7)12-14/h1-4H,5H2.
What are the key properties of 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide?
1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide has a molecular weight of 250.25 g/mol, XLogP of 0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,2lambda6,4lambda6-benzodioxadithiepine 2,2,4,4-tetraoxide is sourced from PubChem (CID 556683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).