disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate

C27H17N3Na2O9S3 — CID 59449296

IUPACdisodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-n2nc3ccc4c(SOO[O-])cc(S(=O)(=O)[O-])cc4c3n2)cc1.[Na+].[Na+]
InChIInChI=1S/C27H19N3O9S3.2Na/c1-16-6-9-18(10-7-16)42(35,36)37-24-13-8-17-4-2-3-5-20(17)27(24)30-28-23-12-11-21-22(26(23)29-30)14-19(41(32,33)34)15-25(21)40-39-38-31;;/h2-15,31H,1H3,(H,32,33,34);;/q;2*+1/p-2
InChIKeyNSVDTTTXMMXYIR-UHFFFAOYSA-L
MW669.63 g/mol
LogP-2.05
Rot. Bonds8

About disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate

disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate (PubChem CID 59449296) has the molecular formula C27H17N3Na2O9S3 and a molecular weight of 669.63 g/mol. Its IUPAC name is disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate.

Molecular Properties

Compound Namedisodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate
PubChem CID59449296
Molecular FormulaC27H17N3Na2O9S3
Molecular Weight669.63 g/mol
Exact Mass668.99
IUPAC Namedisodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-n2nc3ccc4c(SOO[O-])cc(S(=O)(=O)[O-])cc4c3n2)cc1.[Na+].[Na+]
InChIInChI=1S/C27H19N3O9S3.2Na/c1-16-6-9-18(10-7-16)42(35,36)37-24-13-8-17-4-2-3-5-20(17)27(24)30-28-23-12-11-21-22(26(23)29-30)14-19(41(32,33)34)15-25(21)40-39-38-31;;/h2-15,31H,1H3,(H,32,33,34);;/q;2*+1/p-2
InChIKeyNSVDTTTXMMXYIR-UHFFFAOYSA-L
XLogP-2.05
TPSA172.80 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate with MolForge

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Related Compounds

sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449354
tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate
CID 59449308
2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid
CID 59449330
[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449287
sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
CID 23715179
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 4863825
[5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate
CID 59449340
[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
CID 3091573
[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
CID 87729422
ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate?
The IUPAC name of disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate (CID 59449296) is disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate.
What is the SMILES notation for disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate?
The canonical SMILES for disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-n2nc3ccc4c(SOO[O-])cc(S(=O)(=O)[O-])cc4c3n2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate?
The InChIKey is NSVDTTTXMMXYIR-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H19N3O9S3.2Na/c1-16-6-9-18(10-7-16)42(35,36)37-24-13-8-17-4-2-3-5-20(17)27(24)30-28-23-12-11-21-22(26(23)29-30)14-19(41(32,33)34)15-25(21)40-39-38-31;;/h2-15,31H,1H3,(H,32,33,34);;/q;2*+1/p-2.
What are the key properties of disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate?
disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate has a molecular weight of 669.63 g/mol, XLogP of -2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate is sourced from PubChem (CID 59449296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).