disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate

C13H7N3Na2O10S — CID 170841660

IUPACdisodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate
SMILESO=C(O)c1cc(/N=N/c2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2[O-])c(O)cc1[O-].[Na+].[Na+]
InChIInChI=1S/C13H9N3O10S.2Na/c17-10-4-11(18)7(3-6(10)13(20)21)14-15-8-1-5(27(24,25)26)2-9(12(8)19)16(22)23;;/h1-4,17-19H,(H,20,21)(H,24,25,26);;/q;2*+1/p-2/b15-14+;;
InChIKeyDRNABAUJRSESTF-NSKUCRDLSA-L
MW443.26 g/mol
LogP-5.18
Rot. Bonds5

About disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate

disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate (PubChem CID 170841660) has the molecular formula C13H7N3Na2O10S and a molecular weight of 443.26 g/mol. Its IUPAC name is disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate.

Molecular Properties

Compound Namedisodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate
PubChem CID170841660
Molecular FormulaC13H7N3Na2O10S
Molecular Weight443.26 g/mol
Exact Mass442.96
IUPAC Namedisodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate
SMILESO=C(O)c1cc(/N=N/c2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2[O-])c(O)cc1[O-].[Na+].[Na+]
InChIInChI=1S/C13H9N3O10S.2Na/c17-10-4-11(18)7(3-6(10)13(20)21)14-15-8-1-5(27(24,25)26)2-9(12(8)19)16(22)23;;/h1-4,17-19H,(H,20,21)(H,24,25,26);;/q;2*+1/p-2/b15-14+;;
InChIKeyDRNABAUJRSESTF-NSKUCRDLSA-L
XLogP-5.18
TPSA225.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 5-5.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-formyl-6-nitro-4-sulfobenzoic acid
CID 56633697
CID 131880892
CID 131880892
disodium bis(2-nitro-5-sulfobenzoate)
CID 166065535
5-amino-4-hydroxy-8-[(2-nitro-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136610984
CID 137176581
CID 137176581
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
4-acetamido-3-iodo-5-nitrobenzenesulfonic acid
CID 89217017
3,4-dinitrobenzenesulfonic acid
CID 21271067
disodium;8-[(2,4-dihydroxyphenyl)diazenyl]-3-[(3,5-dinitro-2-oxidophenyl)diazenyl]oxysulfonyl-6-[(4-nitrophenyl)diazenyl]oxysulfonylnaphthalen-1-olate
CID 165363140
disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate
CID 170843316

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate?
The IUPAC name of disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate (CID 170841660) is disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate.
What is the SMILES notation for disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate?
The canonical SMILES for disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate is O=C(O)c1cc(/N=N/c2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2[O-])c(O)cc1[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate?
The InChIKey is DRNABAUJRSESTF-NSKUCRDLSA-L. The full InChI is InChI=1S/C13H9N3O10S.2Na/c17-10-4-11(18)7(3-6(10)13(20)21)14-15-8-1-5(27(24,25)26)2-9(12(8)19)16(22)23;;/h1-4,17-19H,(H,20,21)(H,24,25,26);;/q;2*+1/p-2/b15-14+;;.
What are the key properties of disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate?
disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate has a molecular weight of 443.26 g/mol, XLogP of -5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(5-carboxy-2-hydroxy-4-oxidophenyl)diazenyl]-6-nitro-4-sulfophenolate is sourced from PubChem (CID 170841660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).