sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate

C35H27N6NaO7S2 — CID 102450710

IUPACsodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(C)nn(-c6ccc(S(=O)(=O)O)cc6)c5[O-])cc4)cc3)cc2)cc1.[Na+]
InChIInChI=1S/C35H28N6O7S2.Na/c1-23-3-19-33(20-4-23)50(46,47)48-31-17-13-29(14-18-31)37-36-27-9-5-25(6-10-27)26-7-11-28(12-8-26)38-39-34-24(2)40-41(35(34)42)30-15-21-32(22-16-30)49(43,44)45;/h3-22,42H,1-2H3,(H,43,44,45);/q;+1/p-1/b37-36+,39-38+;
InChIKeyHNQOLFMSEXTQQZ-DIWDKPPBSA-M
MW730.76 g/mol
LogP5.08
Rot. Bonds10

About sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate

sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate (PubChem CID 102450710) has the molecular formula C35H27N6NaO7S2 and a molecular weight of 730.76 g/mol. Its IUPAC name is sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate.

Molecular Properties

Compound Namesodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
PubChem CID102450710
Molecular FormulaC35H27N6NaO7S2
Molecular Weight730.76 g/mol
Exact Mass730.13
IUPAC Namesodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(C)nn(-c6ccc(S(=O)(=O)O)cc6)c5[O-])cc4)cc3)cc2)cc1.[Na+]
InChIInChI=1S/C35H28N6O7S2.Na/c1-23-3-19-33(20-4-23)50(46,47)48-31-17-13-29(14-18-31)37-36-27-9-5-25(6-10-27)26-7-11-28(12-8-26)38-39-34-24(2)40-41(35(34)42)30-15-21-32(22-16-30)49(43,44)45;/h3-22,42H,1-2H3,(H,43,44,45);/q;+1/p-1/b37-36+,39-38+;
InChIKeyHNQOLFMSEXTQQZ-DIWDKPPBSA-M
XLogP5.08
TPSA188.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate?
The IUPAC name of sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate (CID 102450710) is sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate.
What is the SMILES notation for sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate?
The canonical SMILES for sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate is Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(C)nn(-c6ccc(S(=O)(=O)O)cc6)c5[O-])cc4)cc3)cc2)cc1.[Na+].
What is the InChIKey of sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate?
The InChIKey is HNQOLFMSEXTQQZ-DIWDKPPBSA-M. The full InChI is InChI=1S/C35H28N6O7S2.Na/c1-23-3-19-33(20-4-23)50(46,47)48-31-17-13-29(14-18-31)37-36-27-9-5-25(6-10-27)26-7-11-28(12-8-26)38-39-34-24(2)40-41(35(34)42)30-15-21-32(22-16-30)49(43,44)45;/h3-22,42H,1-2H3,(H,43,44,45);/q;+1/p-1/b37-36+,39-38+;.
What are the key properties of sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate?
sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate has a molecular weight of 730.76 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-4-[[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-1-(4-sulfophenyl)pyrazol-5-olate is sourced from PubChem (CID 102450710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).