2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid

C31H28FN9O19S5 — CID 135991921

About 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid

2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 135991921) has the molecular formula C31H28FN9O19S5 and a molecular weight of 1009.94 g/mol. Its IUPAC name is 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid
• PubChem CID: 135991921
• Molecular Formula: C31H28FN9O19S5
• Molecular Weight: 1009.94 g/mol
• Exact Mass: 1009.01
• IUPAC Name: 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid
• SMILES: O=S(=O)(CCNc1nc(F)nc(Nc2ccc3c(O)c(/N=N/c4cc5c(cc4/N=N\c4ccc(S(=O)(=O)O)cc4O)OCCO5)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)n1)CCOS(=O)(=O)O
• InChI: InChI=1S/C31H28FN9O19S5/c32-29-35-30(33-5-9-61(44,45)10-8-60-65(55,56)57)37-31(36-29)34-19-4-2-16-17(28(19)64(52,53)54)12-25(63(49,50)51)26(27(16)43)41-40-21-14-24-23(58-6-7-59-24)13-20(21)39-38-18-3-1-15(11-22(18)42)62(46,47)48/h1-4,11-14,42-43H,5-10H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37)/b39-38-,41-40+
• InChIKey: UUCFJZAFRUQPTQ-DOJKWAFBSA-N
• XLogP: 3.31
• TPSA: 431.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.94
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid (CID 135991921) is 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid is O=S(=O)(CCNc1nc(F)nc(Nc2ccc3c(O)c(/N=N/c4cc5c(cc4/N=N\c4ccc(S(=O)(=O)O)cc4O)OCCO5)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)n1)CCOS(=O)(=O)O.

What is the InChIKey of 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid?

The InChIKey is UUCFJZAFRUQPTQ-DOJKWAFBSA-N. The full InChI is InChI=1S/C31H28FN9O19S5/c32-29-35-30(33-5-9-61(44,45)10-8-60-65(55,56)57)37-31(36-29)34-19-4-2-16-17(28(19)64(52,53)54)12-25(63(49,50)51)26(27(16)43)41-40-21-14-24-23(58-6-7-59-24)13-20(21)39-38-18-3-1-15(11-22(18)42)62(46,47)48/h1-4,11-14,42-43H,5-10H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37)/b39-38-,41-40+.

What are the key properties of 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid?

2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1009.94 g/mol, XLogP of 3.31, 17 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-fluoro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[7-[(2-hydroxy-4-sulfophenyl)diazenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 135991921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).