disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate

C16H10ClN3Na2O7S2 — CID 102267590

IUPACdisodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1/N=N/c1ccc(Cl)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H12ClN3O7S2.2Na/c17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16;;/h1-7,21H,18H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;
InChIKeyMHPWAVWWZGMFKF-LLIZZRELSA-L
MW501.84 g/mol
LogP-3.28
Rot. Bonds4

About disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate

disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate (PubChem CID 102267590) has the molecular formula C16H10ClN3Na2O7S2 and a molecular weight of 501.84 g/mol. Its IUPAC name is disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
PubChem CID102267590
Molecular FormulaC16H10ClN3Na2O7S2
Molecular Weight501.84 g/mol
Exact Mass500.94
IUPAC Namedisodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1/N=N/c1ccc(Cl)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H12ClN3O7S2.2Na/c17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16;;/h1-7,21H,18H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;
InChIKeyMHPWAVWWZGMFKF-LLIZZRELSA-L
XLogP-3.28
TPSA185.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.84
LogP ≤ 5-3.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 136863147
sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 101114729
sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135764832
6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 102424335
CID 170846621
CID 170846621
6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136634101
sodium;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+);hydroxide
CID 165360712
disodium;4-amino-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102059922
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate
CID 102497656
disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 101234625
5-[(5-chloro-2-hydroxyphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+)
CID 170853587

Frequently Asked Questions

What is the IUPAC name of disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate?
The IUPAC name of disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate (CID 102267590) is disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate?
The canonical SMILES for disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate is Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1/N=N/c1ccc(Cl)cc1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate?
The InChIKey is MHPWAVWWZGMFKF-LLIZZRELSA-L. The full InChI is InChI=1S/C16H12ClN3O7S2.2Na/c17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16;;/h1-7,21H,18H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;.
What are the key properties of disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate?
disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate has a molecular weight of 501.84 g/mol, XLogP of -3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate is sourced from PubChem (CID 102267590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).