7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid

C18H16N2O12S4 — CID 136607030

About 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid

7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid (PubChem CID 136607030) has the molecular formula C18H16N2O12S4 and a molecular weight of 580.60 g/mol. Its IUPAC name is 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid
• PubChem CID: 136607030
• Molecular Formula: C18H16N2O12S4
• Molecular Weight: 580.60 g/mol
• Exact Mass: 579.96
• IUPAC Name: 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid
• SMILES: CCS(=O)(=O)c1ccc(O)c(/N=N/c2c(S(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2O)c1
• InChI: InChI=1S/C18H16N2O12S4/c1-2-34(25,26)10-3-4-13(21)12(7-10)19-20-17-14(33(23)24)6-9-5-11(35(27,28)29)8-15(36(30,31)32)16(9)18(17)22/h3-8,21-22H,2H2,1H3,(H,23,24)(H,27,28,29)(H,30,31,32)/b20-19+
• InChIKey: XATFHJZIPZXEDW-FMQUCBEESA-N
• XLogP: 2.53
• TPSA: 245.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid (CID 136607030) is 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid is CCS(=O)(=O)c1ccc(O)c(/N=N/c2c(S(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2O)c1.

What is the InChIKey of 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid?

The InChIKey is XATFHJZIPZXEDW-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N2O12S4/c1-2-34(25,26)10-3-4-13(21)12(7-10)19-20-17-14(33(23)24)6-9-5-11(35(27,28)29)8-15(36(30,31)32)16(9)18(17)22/h3-8,21-22H,2H2,1H3,(H,23,24)(H,27,28,29)(H,30,31,32)/b20-19+.

What are the key properties of 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid?

7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid has a molecular weight of 580.60 g/mol, XLogP of 2.53, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-8-hydroxy-6-sulfinonaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 136607030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).