[4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid

C18H23N3O10S3 — CID 59012394

IUPAC[4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid
SMILESCOc1ccc(S(=O)(=O)CCOSOOO)cc1/N=N/c1cc(C)c(NCS(=O)(=O)O)cc1C
InChIInChI=1S/C18H23N3O10S3/c1-12-9-16(13(2)8-15(12)19-11-34(25,26)27)20-21-17-10-14(4-5-18(17)28-3)33(23,24)7-6-29-32-31-30-22/h4-5,8-10,19,22H,6-7,11H2,1-3H3,(H,25,26,27)/b21-20+
InChIKeyVMKJEZDFRQIACI-QZQOTICOSA-N
MW537.59 g/mol
LogP3.76
Rot. Bonds13

About [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid

[4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid (PubChem CID 59012394) has the molecular formula C18H23N3O10S3 and a molecular weight of 537.59 g/mol. Its IUPAC name is [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid.

Molecular Properties

Compound Name[4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid
PubChem CID59012394
Molecular FormulaC18H23N3O10S3
Molecular Weight537.59 g/mol
Exact Mass537.05
IUPAC Name[4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid
SMILESCOc1ccc(S(=O)(=O)CCOSOOO)cc1/N=N/c1cc(C)c(NCS(=O)(=O)O)cc1C
InChIInChI=1S/C18H23N3O10S3/c1-12-9-16(13(2)8-15(12)19-11-34(25,26)27)20-21-17-10-14(4-5-18(17)28-3)33(23,24)7-6-29-32-31-30-22/h4-5,8-10,19,22H,6-7,11H2,1-3H3,(H,25,26,27)/b21-20+
InChIKeyVMKJEZDFRQIACI-QZQOTICOSA-N
XLogP3.76
TPSA182.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 59858395
disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836876
2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 59858618
2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 59858377
4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136652758
disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59858344
tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane
CID 160782154
4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
CID 11971418
2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid
CID 88802714
CID 170841645
CID 170841645
4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane
CID 158635020
2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 22886164

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid?
The IUPAC name of [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid (CID 59012394) is [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid.
What is the SMILES notation for [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid?
The canonical SMILES for [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid is COc1ccc(S(=O)(=O)CCOSOOO)cc1/N=N/c1cc(C)c(NCS(=O)(=O)O)cc1C.
What is the InChIKey of [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid?
The InChIKey is VMKJEZDFRQIACI-QZQOTICOSA-N. The full InChI is InChI=1S/C18H23N3O10S3/c1-12-9-16(13(2)8-15(12)19-11-34(25,26)27)20-21-17-10-14(4-5-18(17)28-3)33(23,24)7-6-29-32-31-30-22/h4-5,8-10,19,22H,6-7,11H2,1-3H3,(H,25,26,27)/b21-20+.
What are the key properties of [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid?
[4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid has a molecular weight of 537.59 g/mol, XLogP of 3.76, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid is sourced from PubChem (CID 59012394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).