5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

C28H22N6O12S4 — CID 162135008

IUPAC5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=Cc1ccccc1S(=O)(=O)O.[N-]=[N+]=Nc1ccc(C=Cc2ccc(N=[N+]=[N-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H10N6O6S2.C14H12O6S2/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;15-21(16,17)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)22(18,19)20/h1-8H,(H,21,22,23)(H,24,25,26);1-10H,(H,15,16,17)(H,18,19,20)
InChIKeyZJDVDZDOSBFGLO-UHFFFAOYSA-N
MW762.78 g/mol
LogP6.58
Rot. Bonds10

About 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 162135008) has the molecular formula C28H22N6O12S4 and a molecular weight of 762.78 g/mol. Its IUPAC name is 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID162135008
Molecular FormulaC28H22N6O12S4
Molecular Weight762.78 g/mol
Exact Mass762.02
IUPAC Name5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=Cc1ccccc1S(=O)(=O)O.[N-]=[N+]=Nc1ccc(C=Cc2ccc(N=[N+]=[N-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H10N6O6S2.C14H12O6S2/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;15-21(16,17)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)22(18,19)20/h1-8H,(H,21,22,23)(H,24,25,26);1-10H,(H,15,16,17)(H,18,19,20)
InChIKeyZJDVDZDOSBFGLO-UHFFFAOYSA-N
XLogP6.58
TPSA315.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.78
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium
CID 155420692
5-azido-2-[2-[4-azido-2-(3-hydroxypropylsulfamoyl)phenyl]ethenyl]-N-(3-hydroxypropyl)benzenesulfonamide
CID 139632799
4-azido-2-methylbenzenesulfonic acid
CID 151456174
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
2-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
CID 170839770
CID 170839770
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 162135008) is 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1C=Cc1ccccc1S(=O)(=O)O.[N-]=[N+]=Nc1ccc(C=Cc2ccc(N=[N+]=[N-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is ZJDVDZDOSBFGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O6S2.C14H12O6S2/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26;15-21(16,17)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)22(18,19)20/h1-8H,(H,21,22,23)(H,24,25,26);1-10H,(H,15,16,17)(H,18,19,20).
What are the key properties of 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 762.78 g/mol, XLogP of 6.58, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 162135008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).