1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

C6H5NO4S2 — CID 10500043

IUPAC1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESO=S1(=O)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C6H5NO4S2/c8-12(9)5-3-1-2-4-6(5)13(10,11)7-12/h1-4,7H
InChIKeyQRWQFOHBHHIZKG-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.33
Rot. Bonds

About 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (PubChem CID 10500043) has the molecular formula C6H5NO4S2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
PubChem CID10500043
Molecular FormulaC6H5NO4S2
Molecular Weight219.24 g/mol
Exact Mass218.97
IUPAC Name1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESO=S1(=O)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C6H5NO4S2/c8-12(9)5-3-1-2-4-6(5)13(10,11)7-12/h1-4,7H
InChIKeyQRWQFOHBHHIZKG-UHFFFAOYSA-N
XLogP-0.33
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The IUPAC name of 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (CID 10500043) is 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.
What is the SMILES notation for 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The canonical SMILES for 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is O=S1(=O)NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The InChIKey is QRWQFOHBHHIZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S2/c8-12(9)5-3-1-2-4-6(5)13(10,11)7-12/h1-4,7H.
What are the key properties of 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide has a molecular weight of 219.24 g/mol, XLogP of -0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is sourced from PubChem (CID 10500043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).