sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate

C22H11F6N2NaO5S — CID 56943845

About sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 56943845) has the molecular formula C22H11F6N2NaO5S and a molecular weight of 552.38 g/mol. Its IUPAC name is sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

• Compound Name: sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate
• PubChem CID: 56943845
• Molecular Formula: C22H11F6N2NaO5S
• Molecular Weight: 552.38 g/mol
• Exact Mass: 552.02
• IUPAC Name: sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate
• SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
• InChI: InChI=1S/C22H12F6N2O5S.Na/c23-21(24,25)9-5-10(22(26,27)28)7-11(6-9)30-14-8-15(36(33,34)35)18(29)17-16(14)19(31)12-3-1-2-4-13(12)20(17)32;/h1-8,30H,29H2,(H,33,34,35);/q;+1/p-1
• InChIKey: YSLBUQYDTGCOQB-UHFFFAOYSA-M
• XLogP: 1.73
• TPSA: 129.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
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-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate?

The IUPAC name of sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate (CID 56943845) is sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate.

What is the SMILES notation for sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate?

The canonical SMILES for sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].

What is the InChIKey of sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate?

The InChIKey is YSLBUQYDTGCOQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12F6N2O5S.Na/c23-21(24,25)9-5-10(22(26,27)28)7-11(6-9)30-14-8-15(36(33,34)35)18(29)17-16(14)19(31)12-3-1-2-4-13(12)20(17)32;/h1-8,30H,29H2,(H,33,34,35);/q;+1/p-1.

What are the key properties of sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate?

sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 552.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 56943845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).