disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate

C20H12N2Na2O7S2 — CID 57483330

IUPACdisodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])c2ccccc12.[Na+].[Na+]
InChIInChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
InChIKeyYSVBPNGJESBVRM-ZPZFBZIMSA-L
MW502.44 g/mol
LogP-2.36
Rot. Bonds4

About disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate

disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate (PubChem CID 57483330) has the molecular formula C20H12N2Na2O7S2 and a molecular weight of 502.44 g/mol. Its IUPAC name is disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namedisodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
PubChem CID57483330
Molecular FormulaC20H12N2Na2O7S2
Molecular Weight502.44 g/mol
Exact Mass501.99
IUPAC Namedisodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])c2ccccc12.[Na+].[Na+]
InChIInChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
InChIKeyYSVBPNGJESBVRM-ZPZFBZIMSA-L
XLogP-2.36
TPSA159.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
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

6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 102424335
CID 137242223
CID 137242223
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
5-sulfonaphthalene-1-sulfonate
CID 3517121
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-1-sulfonate
CID 139208471
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
sodium;7-amino-5-sulfonaphthalene-1-sulfonate;hydride;hydron
CID 173209773
disodium;4-[[3-[4-[2,4-dihydroxy-5-(hydroxymethyl)-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]-2,4-dihydroxy-5-(hydroxymethyl)phenyl]diazenyl]naphthalene-1-sulfonate
CID 135548057

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate?
The IUPAC name of disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate (CID 57483330) is disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate is O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])c2ccccc12.[Na+].[Na+].
What is the InChIKey of disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate?
The InChIKey is YSVBPNGJESBVRM-ZPZFBZIMSA-L. The full InChI is InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;.
What are the key properties of disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate?
disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate has a molecular weight of 502.44 g/mol, XLogP of -2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 57483330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).