1,3,2lambda6-benzodioxathiole 2,2-dioxide

C6H4O4S — CID 3777667

IUPAC1,3,2lambda6-benzodioxathiole 2,2-dioxide
SMILESO=S1(=O)Oc2ccccc2O1
InChIInChI=1S/C6H4O4S/c7-11(8)9-5-3-1-2-4-6(5)10-11/h1-4H
InChIKeyORZMSMCZBZARKY-UHFFFAOYSA-N
MW172.16 g/mol
LogP0.70
Rot. Bonds

About 1,3,2lambda6-benzodioxathiole 2,2-dioxide

1,3,2lambda6-benzodioxathiole 2,2-dioxide (PubChem CID 3777667) has the molecular formula C6H4O4S and a molecular weight of 172.16 g/mol. Its IUPAC name is 1,3,2lambda6-benzodioxathiole 2,2-dioxide.

Molecular Properties

Compound Name1,3,2lambda6-benzodioxathiole 2,2-dioxide
PubChem CID3777667
Molecular FormulaC6H4O4S
Molecular Weight172.16 g/mol
Exact Mass171.98
IUPAC Name1,3,2lambda6-benzodioxathiole 2,2-dioxide
SMILESO=S1(=O)Oc2ccccc2O1
InChIInChI=1S/C6H4O4S/c7-11(8)9-5-3-1-2-4-6(5)10-11/h1-4H
InChIKeyORZMSMCZBZARKY-UHFFFAOYSA-N
XLogP0.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3,2lambda6-benzodioxathiole 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,2lambda6-benzodioxathiole 2,2-dioxide?
The IUPAC name of 1,3,2lambda6-benzodioxathiole 2,2-dioxide (CID 3777667) is 1,3,2lambda6-benzodioxathiole 2,2-dioxide.
What is the SMILES notation for 1,3,2lambda6-benzodioxathiole 2,2-dioxide?
The canonical SMILES for 1,3,2lambda6-benzodioxathiole 2,2-dioxide is O=S1(=O)Oc2ccccc2O1.
What is the InChIKey of 1,3,2lambda6-benzodioxathiole 2,2-dioxide?
The InChIKey is ORZMSMCZBZARKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4S/c7-11(8)9-5-3-1-2-4-6(5)10-11/h1-4H.
What are the key properties of 1,3,2lambda6-benzodioxathiole 2,2-dioxide?
1,3,2lambda6-benzodioxathiole 2,2-dioxide has a molecular weight of 172.16 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2lambda6-benzodioxathiole 2,2-dioxide is sourced from PubChem (CID 3777667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).