2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid

C19H14FN5O10S3 — CID 147198923

About 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid

2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 147198923) has the molecular formula C19H14FN5O10S3 and a molecular weight of 587.55 g/mol. Its IUPAC name is 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid
• PubChem CID: 147198923
• Molecular Formula: C19H14FN5O10S3
• Molecular Weight: 587.55 g/mol
• Exact Mass: 586.99
• IUPAC Name: 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid
• SMILES: O=S(=O)(O)c1cccc(Nc2nc(F)nc(Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3S(=O)(=O)O)n2)c1
• InChI: InChI=1S/C19H14FN5O10S3/c20-17-23-18(21-9-2-1-3-10(6-9)36(27,28)29)25-19(24-17)22-14-5-4-12-13(16(14)38(33,34)35)7-11(8-15(12)26)37(30,31)32/h1-8,26H,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H2,21,22,23,24,25)
• InChIKey: CCXSHTYVTWNZMC-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 246.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid (CID 147198923) is 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid is O=S(=O)(O)c1cccc(Nc2nc(F)nc(Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3S(=O)(=O)O)n2)c1.

What is the InChIKey of 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid?

The InChIKey is CCXSHTYVTWNZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O10S3/c20-17-23-18(21-9-2-1-3-10(6-9)36(27,28)29)25-19(24-17)22-14-5-4-12-13(16(14)38(33,34)35)7-11(8-15(12)26)37(30,31)32/h1-8,26H,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H2,21,22,23,24,25).

What are the key properties of 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid?

2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid has a molecular weight of 587.55 g/mol, XLogP of 2.10, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 147198923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).