4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid

C23H17F2N5O13S4 — CID 136648813

About 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid

4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid (PubChem CID 136648813) has the molecular formula C23H17F2N5O13S4 and a molecular weight of 737.67 g/mol. Its IUPAC name is 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid
• PubChem CID: 136648813
• Molecular Formula: C23H17F2N5O13S4
• Molecular Weight: 737.67 g/mol
• Exact Mass: 736.97
• IUPAC Name: 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid
• SMILES: Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4cc(F)c(S(=O)(=O)O)c(F)c4S(=O)(=O)O)c(N)ccc3c2O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C23H17F2N5O13S4/c1-9-2-5-14(16(6-9)44(32,33)34)27-30-20-17(45(35,36)37)7-11-10(21(20)31)3-4-13(26)19(11)29-28-15-8-12(24)22(46(38,39)40)18(25)23(15)47(41,42)43/h2-8,31H,26H2,1H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b29-28+,30-27+
• InChIKey: OKUFQPBXCKZDDY-ZKIWJVNISA-N
• XLogP: 4.53
• TPSA: 313.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid?

The IUPAC name of 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid (CID 136648813) is 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid?

The canonical SMILES for 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4cc(F)c(S(=O)(=O)O)c(F)c4S(=O)(=O)O)c(N)ccc3c2O)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid?

The InChIKey is OKUFQPBXCKZDDY-ZKIWJVNISA-N. The full InChI is InChI=1S/C23H17F2N5O13S4/c1-9-2-5-14(16(6-9)44(32,33)34)27-30-20-17(45(35,36)37)7-11-10(21(20)31)3-4-13(26)19(11)29-28-15-8-12(24)22(46(38,39)40)18(25)23(15)47(41,42)43/h2-8,31H,26H2,1H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b29-28+,30-27+.

What are the key properties of 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid?

4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid has a molecular weight of 737.67 g/mol, XLogP of 4.53, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,6-difluorobenzene-1,3-disulfonic acid is sourced from PubChem (CID 136648813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).