4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C17H16ClN5O9S3 — CID 155077928

About 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 155077928) has the molecular formula C17H16ClN5O9S3 and a molecular weight of 566.00 g/mol. Its IUPAC name is 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 155077928
• Molecular Formula: C17H16ClN5O9S3
• Molecular Weight: 566.00 g/mol
• Exact Mass: 564.98
• IUPAC Name: 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: O=S(=O)(O)OCCS(=O)(=O)c1cccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)c1
• InChI: InChI=1S/C17H16ClN5O9S3/c18-15-21-16(19-11-4-6-13(7-5-11)34(26,27)28)23-17(22-15)20-12-2-1-3-14(10-12)33(24,25)9-8-32-35(29,30)31/h1-7,10H,8-9H2,(H,26,27,28)(H,29,30,31)(H2,19,20,21,22,23)
• InChIKey: HRZOBKPMHWOSRP-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 214.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
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 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 155077928) is 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1cccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)c1.

What is the InChIKey of 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is HRZOBKPMHWOSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O9S3/c18-15-21-16(19-11-4-6-13(7-5-11)34(26,27)28)23-17(22-15)20-12-2-1-3-14(10-12)33(24,25)9-8-32-35(29,30)31/h1-7,10H,8-9H2,(H,26,27,28)(H,29,30,31)(H2,19,20,21,22,23).

What are the key properties of 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 566.00 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 155077928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).