6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid

C18H17N3O5S2 — CID 59012389

IUPAC6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCCS(=O)(=O)c1ccc(/N=N/c2c(N)ccc3c(S(=O)(=O)O)cccc23)cc1
InChIInChI=1S/C18H17N3O5S2/c1-2-27(22,23)13-8-6-12(7-9-13)20-21-18-15-4-3-5-17(28(24,25)26)14(15)10-11-16(18)19/h3-11H,2,19H2,1H3,(H,24,25,26)/b21-20+
InChIKeyNMWOYHXECITYQN-QZQOTICOSA-N
MW419.48 g/mol
LogP3.88
Rot. Bonds5

About 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid

6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 59012389) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID59012389
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
SMILESCCS(=O)(=O)c1ccc(/N=N/c2c(N)ccc3c(S(=O)(=O)O)cccc23)cc1
InChIInChI=1S/C18H17N3O5S2/c1-2-27(22,23)13-8-6-12(7-9-13)20-21-18-15-4-3-5-17(28(24,25)26)14(15)10-11-16(18)19/h3-11H,2,19H2,1H3,(H,24,25,26)/b21-20+
InChIKeyNMWOYHXECITYQN-QZQOTICOSA-N
XLogP3.88
TPSA139.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonate;hydrogen sulfate
CID 59012388
CID 170845110
CID 170845110
disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate
CID 59012407
5-[(4-amino-3-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 148930754
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
5-[(3-ethyl-5-nitrophenyl)diazenyl]-6-hydroxynaphthalene-1-sulfonic acid
CID 136855825
7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 144979868
6-hydroxy-5-[(3-methyl-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 136855723
3,5-diamino-2-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4,6-bis[(4-ethenylsulfonylphenyl)diazenyl]benzoic acid
CID 90471156
6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 18343806
6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid
CID 54155491
4-hydroxy-1-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136829722

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid (CID 59012389) is 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid is CCS(=O)(=O)c1ccc(/N=N/c2c(N)ccc3c(S(=O)(=O)O)cccc23)cc1.
What is the InChIKey of 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is NMWOYHXECITYQN-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-2-27(22,23)13-8-6-12(7-9-13)20-21-18-15-4-3-5-17(28(24,25)26)14(15)10-11-16(18)19/h3-11H,2,19H2,1H3,(H,24,25,26)/b21-20+.
What are the key properties of 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid?
6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 419.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 59012389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).