8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid

C13H18N2O7S2 — CID 136645025

IUPAC8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.[2H]Cc1cccc2cc(S(O)(O)O)c(/N=N/C)c(O)c12
InChIInChI=1S/C12H14N2O4S.CH4O3S/c1-7-4-3-5-8-6-9(19(16,17)18)11(14-13-2)12(15)10(7)8;1-5(2,3)4/h3-6,15-18H,1-2H3;1H3,(H,2,3,4)/b14-13+;/i1D;
InChIKeyQGBHUWZIRUZGFQ-IVYAWIQHSA-N
MW379.43 g/mol
LogP3.65
Rot. Bonds3

About 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid

8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid (PubChem CID 136645025) has the molecular formula C13H18N2O7S2 and a molecular weight of 379.43 g/mol. Its IUPAC name is 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid
PubChem CID136645025
Molecular FormulaC13H18N2O7S2
Molecular Weight379.43 g/mol
Exact Mass379.06
IUPAC Name8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.[2H]Cc1cccc2cc(S(O)(O)O)c(/N=N/C)c(O)c12
InChIInChI=1S/C12H14N2O4S.CH4O3S/c1-7-4-3-5-8-6-9(19(16,17)18)11(14-13-2)12(15)10(7)8;1-5(2,3)4/h3-6,15-18H,1-2H3;1H3,(H,2,3,4)/b14-13+;/i1D;
InChIKeyQGBHUWZIRUZGFQ-IVYAWIQHSA-N
XLogP3.65
TPSA160.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;hydrogen sulfite;8-methyl-2-phenyldiazenyl-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
CID 136647028
[5-amino-4-hydroxy-3-(methyldiazenyl)naphthalen-2-yl]methanesulfonic acid
CID 159334500
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid
CID 136621094
5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095405
5-amino-4-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-2,7-disulfonic acid
CID 135985597
5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 158289425
CID 137179802
CID 137179802
5-amino-3-diazenyl-4-hydroxy-7-methyl-6-(methyldiazenyl)naphthalene-2-sulfonic acid
CID 135987201
4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135854946
8-amino-3,6-dimethyl-2,7-bis(methyldiazenyl)naphthalen-1-ol;ethane;naphthalene
CID 136649512
1,8-dihydroxynaphthalene-2,3-disulfonic acid
CID 22118049

Frequently Asked Questions

What is the IUPAC name of 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid?
The IUPAC name of 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid (CID 136645025) is 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid.
What is the SMILES notation for 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid?
The canonical SMILES for 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid is CS(=O)(=O)O.[2H]Cc1cccc2cc(S(O)(O)O)c(/N=N/C)c(O)c12.
What is the InChIKey of 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid?
The InChIKey is QGBHUWZIRUZGFQ-IVYAWIQHSA-N. The full InChI is InChI=1S/C12H14N2O4S.CH4O3S/c1-7-4-3-5-8-6-9(19(16,17)18)11(14-13-2)12(15)10(7)8;1-5(2,3)4/h3-6,15-18H,1-2H3;1H3,(H,2,3,4)/b14-13+;/i1D;.
What are the key properties of 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid?
8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid has a molecular weight of 379.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(deuteriomethyl)-2-(methyldiazenyl)-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol;methanesulfonic acid is sourced from PubChem (CID 136645025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).