methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate

C43H32N8O9S3 — CID 88979573

IUPACmethyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate
SMILESCOS(=O)(=O)c1cc(/N=N/c2ccc(-n3nc4ccc5cc(OS(=O)O)ccc5c4n3)cc2)ccc1C=Cc1ccc(-n2nc3cc(C)c4ccccc4c3n2)cc1S(=O)(=O)OC
InChIInChI=1S/C43H32N8O9S3/c1-26-22-39-43(37-7-5-4-6-35(26)37)49-51(47-39)33-16-11-28(41(25-33)63(56,57)59-3)9-8-27-10-13-31(24-40(27)62(54,55)58-2)45-44-30-14-17-32(18-15-30)50-46-38-21-12-29-23-34(60-61(52)53)19-20-36(29)42(38)48-50/h4-25H,1-3H3,(H,52,53)/b9-8?,45-44+
InChIKeyBXSDRTGZRYKAPA-QTKATAEUSA-N
MW900.98 g/mol
LogP8.54
Rot. Bonds12

About methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate

methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate (PubChem CID 88979573) has the molecular formula C43H32N8O9S3 and a molecular weight of 900.98 g/mol. Its IUPAC name is methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate
PubChem CID88979573
Molecular FormulaC43H32N8O9S3
Molecular Weight900.98 g/mol
Exact Mass900.15
IUPAC Namemethyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate
SMILESCOS(=O)(=O)c1cc(/N=N/c2ccc(-n3nc4ccc5cc(OS(=O)O)ccc5c4n3)cc2)ccc1C=Cc1ccc(-n2nc3cc(C)c4ccccc4c3n2)cc1S(=O)(=O)OC
InChIInChI=1S/C43H32N8O9S3/c1-26-22-39-43(37-7-5-4-6-35(26)37)49-51(47-39)33-16-11-28(41(25-33)63(56,57)59-3)9-8-27-10-13-31(24-40(27)62(54,55)58-2)45-44-30-14-17-32(18-15-30)50-46-38-21-12-29-23-34(60-61(52)53)19-20-36(29)42(38)48-50/h4-25H,1-3H3,(H,52,53)/b9-8?,45-44+
InChIKeyBXSDRTGZRYKAPA-QTKATAEUSA-N
XLogP8.54
TPSA219.41 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.98
LogP ≤ 58.54
H-Bond Donors ≤ 51
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate (CID 88979573) is methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate is COS(=O)(=O)c1cc(/N=N/c2ccc(-n3nc4ccc5cc(OS(=O)O)ccc5c4n3)cc2)ccc1C=Cc1ccc(-n2nc3cc(C)c4ccccc4c3n2)cc1S(=O)(=O)OC.
What is the InChIKey of methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate?
The InChIKey is BXSDRTGZRYKAPA-QTKATAEUSA-N. The full InChI is InChI=1S/C43H32N8O9S3/c1-26-22-39-43(37-7-5-4-6-35(26)37)49-51(47-39)33-16-11-28(41(25-33)63(56,57)59-3)9-8-27-10-13-31(24-40(27)62(54,55)58-2)45-44-30-14-17-32(18-15-30)50-46-38-21-12-29-23-34(60-61(52)53)19-20-36(29)42(38)48-50/h4-25H,1-3H3,(H,52,53)/b9-8?,45-44+.
What are the key properties of methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate?
methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate has a molecular weight of 900.98 g/mol, XLogP of 8.54, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 88979573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).