4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

C27H23FN8O10S3 — CID 137006072

About 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (PubChem CID 137006072) has the molecular formula C27H23FN8O10S3 and a molecular weight of 734.73 g/mol. Its IUPAC name is 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 137006072
• Molecular Formula: C27H23FN8O10S3
• Molecular Weight: 734.73 g/mol
• Exact Mass: 734.07
• IUPAC Name: 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(Nc3nc(F)nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)n3)cc2)c(S(=O)(=O)O)cc2cccc(O)c12
• InChI: InChI=1S/C27H23FN8O10S3/c28-25-32-26(34-27(33-25)31-17-8-10-19(11-9-17)47(38,39)13-12-46-49(43,44)45)30-16-4-6-18(7-5-16)35-36-24-21(48(40,41)42)14-15-2-1-3-20(37)22(15)23(24)29/h1-11,14,37H,12-13,29H2,(H,40,41,42)(H,43,44,45)(H2,30,31,32,33,34)/b36-35+
• InChIKey: WRNFIJVWGBSXOC-ULDVOPSXSA-N
• XLogP: 4.19
• TPSA: 285.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.73
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (CID 137006072) is 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is Nc1c(/N=N/c2ccc(Nc3nc(F)nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)n3)cc2)c(S(=O)(=O)O)cc2cccc(O)c12.

What is the InChIKey of 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is WRNFIJVWGBSXOC-ULDVOPSXSA-N. The full InChI is InChI=1S/C27H23FN8O10S3/c28-25-32-26(34-27(33-25)31-17-8-10-19(11-9-17)47(38,39)13-12-46-49(43,44)45)30-16-4-6-18(7-5-16)35-36-24-21(48(40,41)42)14-15-2-1-3-20(37)22(15)23(24)29/h1-11,14,37H,12-13,29H2,(H,40,41,42)(H,43,44,45)(H2,30,31,32,33,34)/b36-35+.

What are the key properties of 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?

4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 734.73 g/mol, XLogP of 4.19, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137006072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).