tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate

C38H20N6Na4O18S6 — CID 59449308

IUPACtetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate
SMILESO=S(=O)([O-])c1cc(SOO[O-])c2ccc3nn(-c4cc(OS(=O)(=O)c5ccccc5)c(-n5nc6ccc7c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc7c6n5)cc4OS(=O)(=O)c4ccccc4)nc3c2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H24N6O18S6.4Na/c45-61-62-63-35-17-23(64(46,47)48)15-27-25(35)11-13-29-37(27)41-43(39-29)31-19-34(60-68(57,58)22-9-5-2-6-10-22)32(20-33(31)59-67(55,56)21-7-3-1-4-8-21)44-40-30-14-12-26-28(38(30)42-44)16-24(65(49,50)51)18-36(26)66(52,53)54;;;;/h1-20,45H,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKeyKKTRVASQYWEWBQ-UHFFFAOYSA-J
MW1132.96 g/mol
LogP-9.04
Rot. Bonds14

About tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate

tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate (PubChem CID 59449308) has the molecular formula C38H20N6Na4O18S6 and a molecular weight of 1132.96 g/mol. Its IUPAC name is tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate.

Molecular Properties

Compound Nametetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate
PubChem CID59449308
Molecular FormulaC38H20N6Na4O18S6
Molecular Weight1132.96 g/mol
Exact Mass1131.87
IUPAC Nametetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate
SMILESO=S(=O)([O-])c1cc(SOO[O-])c2ccc3nn(-c4cc(OS(=O)(=O)c5ccccc5)c(-n5nc6ccc7c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc7c6n5)cc4OS(=O)(=O)c4ccccc4)nc3c2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H24N6O18S6.4Na/c45-61-62-63-35-17-23(64(46,47)48)15-27-25(35)11-13-29-37(27)41-43(39-29)31-19-34(60-68(57,58)22-9-5-2-6-10-22)32(20-33(31)59-67(55,56)21-7-3-1-4-8-21)44-40-30-14-12-26-28(38(30)42-44)16-24(65(49,50)51)18-36(26)66(52,53)54;;;;/h1-20,45H,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKeyKKTRVASQYWEWBQ-UHFFFAOYSA-J
XLogP-9.04
TPSA361.28 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.96
LogP ≤ 5-9.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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 tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate with MolForge

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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-nitrobenzoyl)oxy]-4-[8-sulfo-6-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 59449362
2-[2,5-bis-(4-methylphenyl)sulfonyloxy-4-(8-sulfobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-8-sulfonic acid
CID 59449330
sodium [1-(7-oxidoperoxysulfanylbenzo[e]benzotriazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449354
tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate
CID 20615622
hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 21338038
[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
CID 3091573
disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate
CID 6436331
sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
CID 23715179
pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 22964943
2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid
CID 59476165
phenyl 2-[3-phenoxysulfonyl-4-[(Z)-2-phenylethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
CID 99695679

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate?
The IUPAC name of tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate (CID 59449308) is tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate.
What is the SMILES notation for tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate?
The canonical SMILES for tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate is O=S(=O)([O-])c1cc(SOO[O-])c2ccc3nn(-c4cc(OS(=O)(=O)c5ccccc5)c(-n5nc6ccc7c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc7c6n5)cc4OS(=O)(=O)c4ccccc4)nc3c2c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate?
The InChIKey is KKTRVASQYWEWBQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C38H24N6O18S6.4Na/c45-61-62-63-35-17-23(64(46,47)48)15-27-25(35)11-13-29-37(27)41-43(39-29)31-19-34(60-68(57,58)22-9-5-2-6-10-22)32(20-33(31)59-67(55,56)21-7-3-1-4-8-21)44-40-30-14-12-26-28(38(30)42-44)16-24(65(49,50)51)18-36(26)66(52,53)54;;;;/h1-20,45H,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate?
tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate has a molecular weight of 1132.96 g/mol, XLogP of -9.04, 14 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[2,5-bis(benzenesulfonyloxy)-4-(6-oxidoperoxysulfanyl-8-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]benzo[e]benzotriazole-6,8-disulfonate is sourced from PubChem (CID 59449308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).