sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride

C22H16F3N2NaO6S — CID 173019630

About sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride

sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride (PubChem CID 173019630) has the molecular formula C22H16F3N2NaO6S and a molecular weight of 516.43 g/mol. Its IUPAC name is sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride.

Molecular Properties

• Compound Name: sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride
• PubChem CID: 173019630
• Molecular Formula: C22H16F3N2NaO6S
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.06
• IUPAC Name: sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride
• SMILES: COc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1C(F)(F)F.[H-].[Na+]
• InChI: InChI=1S/C22H15F3N2O6S.Na.H/c1-33-15-7-6-10(8-13(15)22(23,24)25)27-14-9-16(34(30,31)32)19(26)18-17(14)20(28)11-4-2-3-5-12(11)21(18)29;;/h2-9,27H,26H2,1H3,(H,30,31,32);;/q;+1;-1
• InChIKey: CKWBZUIHWVNOHZ-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 135.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride?

The IUPAC name of sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride (CID 173019630) is sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride.

What is the SMILES notation for sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride?

The canonical SMILES for sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride is COc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1C(F)(F)F.[H-].[Na+].

What is the InChIKey of sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride?

The InChIKey is CKWBZUIHWVNOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O6S.Na.H/c1-33-15-7-6-10(8-13(15)22(23,24)25)27-14-9-16(34(30,31)32)19(26)18-17(14)20(28)11-4-2-3-5-12(11)21(18)29;;/h2-9,27H,26H2,1H3,(H,30,31,32);;/q;+1;-1.

What are the key properties of sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride?

sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride has a molecular weight of 516.43 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-amino-4-[4-methoxy-3-(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid;hydride is sourced from PubChem (CID 173019630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).