5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

C40H32N4O12S4 — CID 59017017

IUPAC5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5ccc(OS(=O)(=O)c6ccc(C)cc6)cc5)cc4S(=O)(=O)O)c(SOOO)c3)cc2)cc1
InChIInChI=1S/C40H32N4O12S4/c1-27-3-21-37(22-4-27)59(49,50)53-35-17-13-31(14-18-35)41-43-33-11-9-29(39(25-33)57-56-55-45)7-8-30-10-12-34(26-40(30)58(46,47)48)44-42-32-15-19-36(20-16-32)54-60(51,52)38-23-5-28(2)6-24-38/h3-26,45H,1-2H3,(H,46,47,48)/b8-7+,43-41+,44-42+
InChIKeyKIFWNMVLZLTUGT-IOYBHVEZSA-N
MW888.98 g/mol
LogP10.52
Rot. Bonds16

About 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 59017017) has the molecular formula C40H32N4O12S4 and a molecular weight of 888.98 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
PubChem CID59017017
Molecular FormulaC40H32N4O12S4
Molecular Weight888.98 g/mol
Exact Mass888.09
IUPAC Name5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5ccc(OS(=O)(=O)c6ccc(C)cc6)cc5)cc4S(=O)(=O)O)c(SOOO)c3)cc2)cc1
InChIInChI=1S/C40H32N4O12S4/c1-27-3-21-37(22-4-27)59(49,50)53-35-17-13-31(14-18-35)41-43-33-11-9-29(39(25-33)57-56-55-45)7-8-30-10-12-34(26-40(30)58(46,47)48)44-42-32-15-19-36(20-16-32)54-60(51,52)38-23-5-28(2)6-24-38/h3-26,45H,1-2H3,(H,46,47,48)/b8-7+,43-41+,44-42+
InChIKeyKIFWNMVLZLTUGT-IOYBHVEZSA-N
XLogP10.52
TPSA229.24 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.98
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'stilbene', '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
[4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium
CID 58943033
4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 22832
CID 131884354
CID 131884354
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
4-[[4-[[4-[(Z)-2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-hydroxysulfanyloxyphenyl]diazenyl]phenyl]diazenyl]benzoic acid
CID 173472186
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid
CID 90178737
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930
2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-5-[4-[[4-(oxadiaziridin-2-yloxysulfonyl)phenyl]diazenyl]phenyl]benzenesulfonic acid
CID 102269311

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 59017017) is 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(/C=C/c4ccc(/N=N/c5ccc(OS(=O)(=O)c6ccc(C)cc6)cc5)cc4S(=O)(=O)O)c(SOOO)c3)cc2)cc1.
What is the InChIKey of 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is KIFWNMVLZLTUGT-IOYBHVEZSA-N. The full InChI is InChI=1S/C40H32N4O12S4/c1-27-3-21-37(22-4-27)59(49,50)53-35-17-13-31(14-18-35)41-43-33-11-9-29(39(25-33)57-56-55-45)7-8-30-10-12-34(26-40(30)58(46,47)48)44-42-32-15-19-36(20-16-32)54-60(51,52)38-23-5-28(2)6-24-38/h3-26,45H,1-2H3,(H,46,47,48)/b8-7+,43-41+,44-42+.
What are the key properties of 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 888.98 g/mol, XLogP of 10.52, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 59017017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).