sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate

C27H18N3NaO6S2 — CID 59449354

IUPACsodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-n2nc3ccc4cc(SOO[O-])ccc4c3n2)cc1.[Na+]
InChIInChI=1S/C27H19N3O6S2.Na/c1-17-6-11-21(12-7-17)38(32,33)34-25-15-9-18-4-2-3-5-23(18)27(25)30-28-24-14-8-19-16-20(37-36-35-31)10-13-22(19)26(24)29-30;/h2-16,31H,1H3;/q;+1/p-1
InChIKeyJEBFKZRJXMQQSM-UHFFFAOYSA-M
MW567.58 g/mol
LogP2.04
Rot. Bonds7

About sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate

sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 59449354) has the molecular formula C27H18N3NaO6S2 and a molecular weight of 567.58 g/mol. Its IUPAC name is sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
PubChem CID59449354
Molecular FormulaC27H18N3NaO6S2
Molecular Weight567.58 g/mol
Exact Mass567.05
IUPAC Namesodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-n2nc3ccc4cc(SOO[O-])ccc4c3n2)cc1.[Na+]
InChIInChI=1S/C27H19N3O6S2.Na/c1-17-6-11-21(12-7-17)38(32,33)34-25-15-9-18-4-2-3-5-23(18)27(25)30-28-24-14-8-19-16-20(37-36-35-31)10-13-22(19)26(24)29-30;/h2-16,31H,1H3;/q;+1/p-1
InChIKeyJEBFKZRJXMQQSM-UHFFFAOYSA-M
XLogP2.04
TPSA115.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate
CID 59449296
2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid
CID 59449330
tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate
CID 59449308
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
sodium 6-oxidoperoxysulfanyl-2-(tribromomethylsulfonyl)quinoline
CID 22944949
[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 4863825
[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
CID 3091573
ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169
[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449287
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717

Frequently Asked Questions

What is the IUPAC name of sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate (CID 59449354) is sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-n2nc3ccc4cc(SOO[O-])ccc4c3n2)cc1.[Na+].
What is the InChIKey of sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
The InChIKey is JEBFKZRJXMQQSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H19N3O6S2.Na/c1-17-6-11-21(12-7-17)38(32,33)34-25-15-9-18-4-2-3-5-23(18)27(25)30-28-24-14-8-19-16-20(37-36-35-31)10-13-22(19)26(24)29-30;/h2-16,31H,1H3;/q;+1/p-1.
What are the key properties of sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 567.58 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59449354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).