benzene-1,3-disulfonic acid

C6H6O6S2 — CID 7388

IUPACbenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H6O6S2/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)
InChIKeyWRUAHXANJKHFIL-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.18
Rot. Bonds2

About benzene-1,3-disulfonic acid

benzene-1,3-disulfonic acid (PubChem CID 7388) has the molecular formula C6H6O6S2 and a molecular weight of 238.24 g/mol. Its IUPAC name is benzene-1,3-disulfonic acid.

Molecular Properties

Compound Namebenzene-1,3-disulfonic acid
PubChem CID7388
Molecular FormulaC6H6O6S2
Molecular Weight238.24 g/mol
Exact Mass237.96
IUPAC Namebenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H6O6S2/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)
InChIKeyWRUAHXANJKHFIL-UHFFFAOYSA-N
XLogP0.18
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-disulfonic acid?
The IUPAC name of benzene-1,3-disulfonic acid (CID 7388) is benzene-1,3-disulfonic acid.
What is the SMILES notation for benzene-1,3-disulfonic acid?
The canonical SMILES for benzene-1,3-disulfonic acid is O=S(=O)(O)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of benzene-1,3-disulfonic acid?
The InChIKey is WRUAHXANJKHFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6S2/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12).
What are the key properties of benzene-1,3-disulfonic acid?
benzene-1,3-disulfonic acid has a molecular weight of 238.24 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-disulfonic acid is sourced from PubChem (CID 7388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).