2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen

C27H21N3O16S5 — CID 158039790

About 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen

2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen (PubChem CID 158039790) has the molecular formula C27H21N3O16S5 and a molecular weight of 803.80 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen.

Molecular Properties

• Compound Name: 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen
• PubChem CID: 158039790
• Molecular Formula: C27H21N3O16S5
• Molecular Weight: 803.80 g/mol
• Exact Mass: 802.95
• IUPAC Name: 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen
• SMILES: Cc1ccc(SOc2cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(SOOO)cc(O)c5c4N)ccc23)cc1.O=O
• InChI: InChI=1S/C27H21N3O14S5.O2/c1-13-2-4-14(5-3-13)45-42-23-11-16(47(33,34)35)10-18-17(23)6-7-20(27(18)49(39,40)41)29-30-21-12-24(48(36,37)38)19-8-15(46-44-43-32)9-22(31)25(19)26(21)28;1-2/h2-12,31-32H,28H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);/b30-29+
• InChIKey: FIFACLFCPHIJNT-BXGDTPBJSA-N
• XLogP: 6.33
• TPSA: 316.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	803.80
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen?

The IUPAC name of 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen (CID 158039790) is 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen.

What is the SMILES notation for 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen?

The canonical SMILES for 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen is Cc1ccc(SOc2cc(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(SOOO)cc(O)c5c4N)ccc23)cc1.O=O.

What is the InChIKey of 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen?

The InChIKey is FIFACLFCPHIJNT-BXGDTPBJSA-N. The full InChI is InChI=1S/C27H21N3O14S5.O2/c1-13-2-4-14(5-3-13)45-42-23-11-16(47(33,34)35)10-18-17(23)6-7-20(27(18)49(39,40)41)29-30-21-12-24(48(36,37)38)19-8-15(46-44-43-32)9-22(31)25(19)26(21)28;1-2/h2-12,31-32H,28H2,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41);/b30-29+;.

What are the key properties of 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen?

2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen has a molecular weight of 803.80 g/mol, XLogP of 6.33, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-amino-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(4-methylphenyl)sulfanyloxynaphthalene-1,7-disulfonic acid;molecular oxygen is sourced from PubChem (CID 158039790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).