2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid

C40H28N6O12S4 — CID 59449330

IUPAC2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(-n3nc4ccc5ccc(S(=O)(=O)O)cc5c4n3)c(OS(=O)(=O)c3ccc(C)cc3)cc2-n2nc3ccc4ccc(S(=O)(=O)O)cc4c3n2)cc1
InChIInChI=1S/C40H28N6O12S4/c1-23-3-11-27(12-4-23)61(53,54)57-37-21-36(46-42-34-18-10-26-8-16-30(60(50,51)52)20-32(26)40(34)44-46)38(58-62(55,56)28-13-5-24(2)6-14-28)22-35(37)45-41-33-17-9-25-7-15-29(59(47,48)49)19-31(25)39(33)43-45/h3-22H,1-2H3,(H,47,48,49)(H,50,51,52)
InChIKeyBRQLAPUEZGUVDN-UHFFFAOYSA-N
MW912.96 g/mol
LogP6.11
Rot. Bonds10

About 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid

2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid (PubChem CID 59449330) has the molecular formula C40H28N6O12S4 and a molecular weight of 912.96 g/mol. Its IUPAC name is 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid.

Molecular Properties

Compound Name2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid
PubChem CID59449330
Molecular FormulaC40H28N6O12S4
Molecular Weight912.96 g/mol
Exact Mass912.06
IUPAC Name2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(-n3nc4ccc5ccc(S(=O)(=O)O)cc5c4n3)c(OS(=O)(=O)c3ccc(C)cc3)cc2-n2nc3ccc4ccc(S(=O)(=O)O)cc4c3n2)cc1
InChIInChI=1S/C40H28N6O12S4/c1-23-3-11-27(12-4-23)61(53,54)57-37-21-36(46-42-34-18-10-26-8-16-30(60(50,51)52)20-32(26)40(34)44-46)38(58-62(55,56)28-13-5-24(2)6-14-28)22-35(37)45-41-33-17-9-25-7-15-29(59(47,48)49)19-31(25)39(33)43-45/h3-22H,1-2H3,(H,47,48,49)(H,50,51,52)
InChIKeyBRQLAPUEZGUVDN-UHFFFAOYSA-N
XLogP6.11
TPSA256.90 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.96
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449354
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate
CID 59449296
[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
CID 3091573
tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate
CID 59449308
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid
CID 102249844
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
5-ethyl-2-(2-hydroxy-5-methylphenyl)benzotriazole-4-sulfonic acid
CID 22935695
[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
CID 87729422
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 4863825

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid?
The IUPAC name of 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid (CID 59449330) is 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid.
What is the SMILES notation for 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid?
The canonical SMILES for 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid is Cc1ccc(S(=O)(=O)Oc2cc(-n3nc4ccc5ccc(S(=O)(=O)O)cc5c4n3)c(OS(=O)(=O)c3ccc(C)cc3)cc2-n2nc3ccc4ccc(S(=O)(=O)O)cc4c3n2)cc1.
What is the InChIKey of 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid?
The InChIKey is BRQLAPUEZGUVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N6O12S4/c1-23-3-11-27(12-4-23)61(53,54)57-37-21-36(46-42-34-18-10-26-8-16-30(60(50,51)52)20-32(26)40(34)44-46)38(58-62(55,56)28-13-5-24(2)6-14-28)22-35(37)45-41-33-17-9-25-7-15-29(59(47,48)49)19-31(25)39(33)43-45/h3-22H,1-2H3,(H,47,48,49)(H,50,51,52).
What are the key properties of 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid?
2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid has a molecular weight of 912.96 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid is sourced from PubChem (CID 59449330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).