sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C26H20N4NaO14S4+ — CID 135499455

IUPACsodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.[Na+]
InChIInChI=1S/C26H20N4O14S4.Na/c31-23-9-7-19(45(33,34)35)13-21(23)29-27-17-5-3-15(25(11-17)47(39,40)41)1-2-16-4-6-18(12-26(16)48(42,43)44)28-30-22-14-20(46(36,37)38)8-10-24(22)32;/h1-14,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);/q;+1/b2-1+,29-27+,30-28+;
InChIKeyNFEFCGIHQHNYBS-MDHXDFCHSA-N
MW763.72 g/mol
LogP2.09
Rot. Bonds10

About sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 135499455) has the molecular formula C26H20N4NaO14S4+ and a molecular weight of 763.72 g/mol. Its IUPAC name is sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID135499455
Molecular FormulaC26H20N4NaO14S4+
Molecular Weight763.72 g/mol
Exact Mass762.98
IUPAC Namesodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.[Na+]
InChIInChI=1S/C26H20N4O14S4.Na/c31-23-9-7-19(45(33,34)35)13-21(23)29-27-17-5-3-15(25(11-17)47(39,40)41)1-2-16-4-6-18(12-26(16)48(42,43)44)28-30-22-14-20(46(36,37)38)8-10-24(22)32;/h1-14,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);/q;+1/b2-1+,29-27+,30-28+;
InChIKeyNFEFCGIHQHNYBS-MDHXDFCHSA-N
XLogP2.09
TPSA307.38 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.72
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
CID 170265359
5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 10010342
CID 131884354
CID 131884354
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 146870314

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 135499455) is sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(O)c(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.[Na+].
What is the InChIKey of sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is NFEFCGIHQHNYBS-MDHXDFCHSA-N. The full InChI is InChI=1S/C26H20N4O14S4.Na/c31-23-9-7-19(45(33,34)35)13-21(23)29-27-17-5-3-15(25(11-17)47(39,40)41)1-2-16-4-6-18(12-26(16)48(42,43)44)28-30-22-14-20(46(36,37)38)8-10-24(22)32;/h1-14,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);/q;+1/b2-1+,29-27+,30-28+;.
What are the key properties of sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 763.72 g/mol, XLogP of 2.09, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 135499455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).