4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid

C20H13NO7S2 — CID 24747236

IUPAC4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13NO7S2/c22-19-15-3-1-2-4-17(15)29(24,25)18-11-12(5-10-16(18)19)20(23)21-13-6-8-14(9-7-13)30(26,27)28/h1-11H,(H,21,23)(H,26,27,28)
InChIKeyVGYCVTXTRFOQTJ-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.56
Rot. Bonds3

About 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid

4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid (PubChem CID 24747236) has the molecular formula C20H13NO7S2 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid
PubChem CID24747236
Molecular FormulaC20H13NO7S2
Molecular Weight443.46 g/mol
Exact Mass443.01
IUPAC Name4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13NO7S2/c22-19-15-3-1-2-4-17(15)29(24,25)18-11-12(5-10-16(18)19)20(23)21-13-6-8-14(9-7-13)30(26,27)28/h1-11H,(H,21,23)(H,26,27,28)
InChIKeyVGYCVTXTRFOQTJ-UHFFFAOYSA-N
XLogP2.56
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid (CID 24747236) is 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid?
The InChIKey is VGYCVTXTRFOQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO7S2/c22-19-15-3-1-2-4-17(15)29(24,25)18-11-12(5-10-16(18)19)20(23)21-13-6-8-14(9-7-13)30(26,27)28/h1-11H,(H,21,23)(H,26,27,28).
What are the key properties of 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid?
4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid has a molecular weight of 443.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzenesulfonic acid is sourced from PubChem (CID 24747236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).