2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid

C23H14N6O17S3 — CID 135980667

About 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid

2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid (PubChem CID 135980667) has the molecular formula C23H14N6O17S3 and a molecular weight of 742.59 g/mol. Its IUPAC name is 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
• PubChem CID: 135980667
• Molecular Formula: C23H14N6O17S3
• Molecular Weight: 742.59 g/mol
• Exact Mass: 741.96
• IUPAC Name: 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
• SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c2c1O
• InChI: InChI=1S/C23H14N6O17S3/c30-21-18-9(5-15(47-46-45-38)19(21)26-25-14-4-2-11(29(36)37)8-16(14)48(39,40)41)6-17(49(42,43)44)20(22(18)31)27-24-13-3-1-10(28(34)35)7-12(13)23(32)33/h1-8,30-31,38H,(H,32,33)(H,39,40,41)(H,42,43,44)/b26-25+,27-24+
• InChIKey: HTJXDRRLOLJMCM-BZHOXZENSA-N
• XLogP: 5.52
• TPSA: 360.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	742.59
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid?

The IUPAC name of 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid (CID 135980667) is 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid.

What is the SMILES notation for 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid?

The canonical SMILES for 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(O)c2c1O.

What is the InChIKey of 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid?

The InChIKey is HTJXDRRLOLJMCM-BZHOXZENSA-N. The full InChI is InChI=1S/C23H14N6O17S3/c30-21-18-9(5-15(47-46-45-38)19(21)26-25-14-4-2-11(29(36)37)8-16(14)48(39,40)41)6-17(49(42,43)44)20(22(18)31)27-24-13-3-1-10(28(34)35)7-12(13)23(32)33/h1-8,30-31,38H,(H,32,33)(H,39,40,41)(H,42,43,44)/b26-25+,27-24+.

What are the key properties of 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid?

2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid has a molecular weight of 742.59 g/mol, XLogP of 5.52, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,8-dihydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-nitrobenzoic acid is sourced from PubChem (CID 135980667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).