2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

C20H18F2N6O15S5 — CID 143998703

About 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 143998703) has the molecular formula C20H18F2N6O15S5 and a molecular weight of 780.72 g/mol. Its IUPAC name is 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 143998703
• Molecular Formula: C20H18F2N6O15S5
• Molecular Weight: 780.72 g/mol
• Exact Mass: 779.94
• IUPAC Name: 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1cc(F)cc(F)c1S(=O)(=O)O
• InChI: InChI=1S/C20H18F2N6O15S5/c21-9-5-11(22)20(47(37,38)39)14(6-9)27-28-19-17(23)13(8-16(18(19)24)46(34,35)36)26-25-12-2-1-10(7-15(12)45(31,32)33)44(29,30)4-3-43-48(40,41)42/h1-2,5-8H,3-4,23-24H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b26-25+,28-27+
• InChIKey: DFINLUQFQRPSHR-PAMTUDGESA-N
• XLogP: 2.29
• TPSA: 362.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.72
LogP ≤ 5	2.29
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 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (CID 143998703) is 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1cc(F)cc(F)c1S(=O)(=O)O.

What is the InChIKey of 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is DFINLUQFQRPSHR-PAMTUDGESA-N. The full InChI is InChI=1S/C20H18F2N6O15S5/c21-9-5-11(22)20(47(37,38)39)14(6-9)27-28-19-17(23)13(8-16(18(19)24)46(34,35)36)26-25-12-2-1-10(7-15(12)45(31,32)33)44(29,30)4-3-43-48(40,41)42/h1-2,5-8H,3-4,23-24H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b26-25+,28-27+.

What are the key properties of 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?

2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 780.72 g/mol, XLogP of 2.29, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 143998703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).