5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C27H20ClF2N7O16S5 — CID 143998755

About 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 143998755) has the molecular formula C27H20ClF2N7O16S5 and a molecular weight of 932.27 g/mol. Its IUPAC name is 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 143998755
• Molecular Formula: C27H20ClF2N7O16S5
• Molecular Weight: 932.27 g/mol
• Exact Mass: 930.92
• IUPAC Name: 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)OCCS(=O)(=O)c1cccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(F)c(S(=O)(=O)O)cc5F)c(O)c34)n2)c1
• InChI: InChI=1S/C27H20ClF2N7O16S5/c28-25-33-26(31-13-2-1-3-14(8-13)54(39,40)5-4-53-58(50,51)52)35-27(34-25)32-19-9-15(55(41,42)43)6-12-7-21(57(47,48)49)23(24(38)22(12)19)37-36-18-10-17(30)20(11-16(18)29)56(44,45)46/h1-3,6-11,38H,4-5H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,31,32,33,34,35)/b37-36+
• InChIKey: KAUFJBDDAGTKAS-BSRQYYOTSA-N
• XLogP: 3.90
• TPSA: 368.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.27
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 143998755) is 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1cccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(F)c(S(=O)(=O)O)cc5F)c(O)c34)n2)c1.

What is the InChIKey of 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is KAUFJBDDAGTKAS-BSRQYYOTSA-N. The full InChI is InChI=1S/C27H20ClF2N7O16S5/c28-25-33-26(31-13-2-1-3-14(8-13)54(39,40)5-4-53-58(50,51)52)35-27(34-25)32-19-9-15(55(41,42)43)6-12-7-21(57(47,48)49)23(24(38)22(12)19)37-36-18-10-17(30)20(11-16(18)29)56(44,45)46/h1-3,6-11,38H,4-5H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,31,32,33,34,35)/b37-36+.

What are the key properties of 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 932.27 g/mol, XLogP of 3.90, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 143998755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).