2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide

C21H26N6O12S5 — CID 160821554

About 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide

2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide (PubChem CID 160821554) has the molecular formula C21H26N6O12S5 and a molecular weight of 714.80 g/mol. Its IUPAC name is 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide
• PubChem CID: 160821554
• Molecular Formula: C21H26N6O12S5
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.02
• IUPAC Name: 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide
• SMILES: Nc1cc(Nc2nc(Cc3ccccc3S(=O)(=O)O)nc(NCCS(=O)(=O)O)n2)ccc1SCCCS(=O)(=O)O.O=S(=O)=O
• InChI: InChI=1S/C21H26N6O9S4.O3S/c22-16-13-15(6-7-17(16)37-9-3-10-38(28,29)30)24-21-26-19(25-20(27-21)23-8-11-39(31,32)33)12-14-4-1-2-5-18(14)40(34,35)36;1-4(2)3/h1-2,4-7,13H,3,8-12,22H2,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H2,23,24,25,26,27)
• InChIKey: SFPPJCHWGABZEY-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 303.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.80
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide?

The IUPAC name of 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide (CID 160821554) is 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide.

What is the SMILES notation for 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide?

The canonical SMILES for 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide is Nc1cc(Nc2nc(Cc3ccccc3S(=O)(=O)O)nc(NCCS(=O)(=O)O)n2)ccc1SCCCS(=O)(=O)O.O=S(=O)=O.

What is the InChIKey of 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide?

The InChIKey is SFPPJCHWGABZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O9S4.O3S/c22-16-13-15(6-7-17(16)37-9-3-10-38(28,29)30)24-21-26-19(25-20(27-21)23-8-11-39(31,32)33)12-14-4-1-2-5-18(14)40(34,35)36;1-4(2)3/h1-2,4-7,13H,3,8-12,22H2,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H2,23,24,25,26,27);.

What are the key properties of 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide?

2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide has a molecular weight of 714.80 g/mol, XLogP of 0.70, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 160821554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).