dibenzothiophene-1,9-disulfonic acid

C12H8O6S3 — CID 90970475

IUPACdibenzothiophene-1,9-disulfonic acid
SMILESO=S(=O)(O)c1cccc2sc3cccc(S(=O)(=O)O)c3c12
InChIInChI=1S/C12H8O6S3/c13-20(14,15)9-5-1-3-7-11(9)12-8(19-7)4-2-6-10(12)21(16,17)18/h1-6H,(H,13,14,15)(H,16,17,18)
InChIKeyLTXZUVWGTZHXFR-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.55
Rot. Bonds2

About dibenzothiophene-1,9-disulfonic acid

dibenzothiophene-1,9-disulfonic acid (PubChem CID 90970475) has the molecular formula C12H8O6S3 and a molecular weight of 344.39 g/mol. Its IUPAC name is dibenzothiophene-1,9-disulfonic acid.

Molecular Properties

Compound Namedibenzothiophene-1,9-disulfonic acid
PubChem CID90970475
Molecular FormulaC12H8O6S3
Molecular Weight344.39 g/mol
Exact Mass343.95
IUPAC Namedibenzothiophene-1,9-disulfonic acid
SMILESO=S(=O)(O)c1cccc2sc3cccc(S(=O)(=O)O)c3c12
InChIInChI=1S/C12H8O6S3/c13-20(14,15)9-5-1-3-7-11(9)12-8(19-7)4-2-6-10(12)21(16,17)18/h1-6H,(H,13,14,15)(H,16,17,18)
InChIKeyLTXZUVWGTZHXFR-UHFFFAOYSA-N
XLogP2.55
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
2-aminonaphthalene-1,8-disulfonic acid
CID 101310221
biphenylene-1,5-disulfonic acid
CID 165163925
8-aminonaphthalene-1,6,7-trisulfonic acid
CID 101310263
naphthalene-1,3,8-trisulfonic acid
CID 18676649
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
CID 87729944
CID 87729944
7,8-diaminonaphthalene-1-sulfonic acid
CID 82254374
sodium 4-aminonaphthalene-1,5-disulfonic acid
CID 126465863
5,8-ditert-butylnaphthalene-1-sulfonic acid
CID 58734574
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955

Frequently Asked Questions

What is the IUPAC name of dibenzothiophene-1,9-disulfonic acid?
The IUPAC name of dibenzothiophene-1,9-disulfonic acid (CID 90970475) is dibenzothiophene-1,9-disulfonic acid.
What is the SMILES notation for dibenzothiophene-1,9-disulfonic acid?
The canonical SMILES for dibenzothiophene-1,9-disulfonic acid is O=S(=O)(O)c1cccc2sc3cccc(S(=O)(=O)O)c3c12.
What is the InChIKey of dibenzothiophene-1,9-disulfonic acid?
The InChIKey is LTXZUVWGTZHXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6S3/c13-20(14,15)9-5-1-3-7-11(9)12-8(19-7)4-2-6-10(12)21(16,17)18/h1-6H,(H,13,14,15)(H,16,17,18).
What are the key properties of dibenzothiophene-1,9-disulfonic acid?
dibenzothiophene-1,9-disulfonic acid has a molecular weight of 344.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophene-1,9-disulfonic acid is sourced from PubChem (CID 90970475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).