5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C24H19F2N5O16S5 — CID 143998711

About 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 143998711) has the molecular formula C24H19F2N5O16S5 and a molecular weight of 831.77 g/mol. Its IUPAC name is 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 143998711
• Molecular Formula: C24H19F2N5O16S5
• Molecular Weight: 831.77 g/mol
• Exact Mass: 830.94
• IUPAC Name: 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(F)c(F)cc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C24H19F2N5O16S5/c25-14-9-16(17(10-15(14)26)49(35,36)37)29-31-23-19(51(41,42)43)8-11-7-18(50(38,39)40)22(21(27)20(11)24(23)32)30-28-12-1-3-13(4-2-12)48(33,34)6-5-47-52(44,45)46/h1-4,7-10,32H,5-6,27H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b30-28+,31-29+
• InChIKey: PQJUEJHAVSFKQH-FUEWEDNTSA-N
• XLogP: 3.57
• TPSA: 356.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.77
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 143998711) is 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(F)c(F)cc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is PQJUEJHAVSFKQH-FUEWEDNTSA-N. The full InChI is InChI=1S/C24H19F2N5O16S5/c25-14-9-16(17(10-15(14)26)49(35,36)37)29-31-23-19(51(41,42)43)8-11-7-18(50(38,39)40)22(21(27)20(11)24(23)32)30-28-12-1-3-13(4-2-12)48(33,34)6-5-47-52(44,45)46/h1-4,7-10,32H,5-6,27H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b30-28+,31-29+.

What are the key properties of 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?

5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 831.77 g/mol, XLogP of 3.57, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 143998711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).