benzene-1,2-disulfinic acid

C6H6O4S2 — CID 19813698

IUPACbenzene-1,2-disulfinic acid
SMILESO=S(O)c1ccccc1S(=O)O
InChIInChI=1S/C6H6O4S2/c7-11(8)5-3-1-2-4-6(5)12(9)10/h1-4H,(H,7,8)(H,9,10)
InChIKeyXILUHZNOEFEOOU-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.85
Rot. Bonds2

About benzene-1,2-disulfinic acid

benzene-1,2-disulfinic acid (PubChem CID 19813698) has the molecular formula C6H6O4S2 and a molecular weight of 206.24 g/mol. Its IUPAC name is benzene-1,2-disulfinic acid.

Molecular Properties

Compound Namebenzene-1,2-disulfinic acid
PubChem CID19813698
Molecular FormulaC6H6O4S2
Molecular Weight206.24 g/mol
Exact Mass205.97
IUPAC Namebenzene-1,2-disulfinic acid
SMILESO=S(O)c1ccccc1S(=O)O
InChIInChI=1S/C6H6O4S2/c7-11(8)5-3-1-2-4-6(5)12(9)10/h1-4H,(H,7,8)(H,9,10)
InChIKeyXILUHZNOEFEOOU-UHFFFAOYSA-N
XLogP0.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-disulfinic acid?
The IUPAC name of benzene-1,2-disulfinic acid (CID 19813698) is benzene-1,2-disulfinic acid.
What is the SMILES notation for benzene-1,2-disulfinic acid?
The canonical SMILES for benzene-1,2-disulfinic acid is O=S(O)c1ccccc1S(=O)O.
What is the InChIKey of benzene-1,2-disulfinic acid?
The InChIKey is XILUHZNOEFEOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S2/c7-11(8)5-3-1-2-4-6(5)12(9)10/h1-4H,(H,7,8)(H,9,10).
What are the key properties of benzene-1,2-disulfinic acid?
benzene-1,2-disulfinic acid has a molecular weight of 206.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-disulfinic acid is sourced from PubChem (CID 19813698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).