disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate

C17H10N2Na2O6S — CID 170847012

IUPACdisodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate
SMILESO=C([O-])c1cc(/N=N/c2cccc3cc(S(=O)(=O)O)ccc23)ccc1[O-].[Na+].[Na+]
InChIInChI=1S/C17H12N2O6S.2Na/c20-16-7-4-11(9-14(16)17(21)22)18-19-15-3-1-2-10-8-12(26(23,24)25)5-6-13(10)15;;/h1-9,20H,(H,21,22)(H,23,24,25);;/q;2*+1/p-2/b19-18+;;
InChIKeyKRMMXHNDUUBEBL-BUFQOAPZSA-L
MW416.32 g/mol
LogP-4.05
Rot. Bonds4

About disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate

disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate (PubChem CID 170847012) has the molecular formula C17H10N2Na2O6S and a molecular weight of 416.32 g/mol. Its IUPAC name is disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate.

Molecular Properties

Compound Namedisodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate
PubChem CID170847012
Molecular FormulaC17H10N2Na2O6S
Molecular Weight416.32 g/mol
Exact Mass416.01
IUPAC Namedisodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate
SMILESO=C([O-])c1cc(/N=N/c2cccc3cc(S(=O)(=O)O)ccc23)ccc1[O-].[Na+].[Na+]
InChIInChI=1S/C17H12N2O6S.2Na/c20-16-7-4-11(9-14(16)17(21)22)18-19-15-3-1-2-10-8-12(26(23,24)25)5-6-13(10)15;;/h1-9,20H,(H,21,22)(H,23,24,25);;/q;2*+1/p-2/b19-18+;;
InChIKeyKRMMXHNDUUBEBL-BUFQOAPZSA-L
XLogP-4.05
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 5-4.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
5-[(3-amino-4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135665142
disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
CID 135409868
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
sodium 4-phenyldiazenyl-7-sulfonaphthalen-2-olate
CID 102407197
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 140963073
sodium 3-sulfonaphthalen-1-olate
CID 101310118
dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate
CID 170840346
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050

Frequently Asked Questions

What is the IUPAC name of disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate?
The IUPAC name of disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate (CID 170847012) is disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate.
What is the SMILES notation for disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate?
The canonical SMILES for disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate is O=C([O-])c1cc(/N=N/c2cccc3cc(S(=O)(=O)O)ccc23)ccc1[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate?
The InChIKey is KRMMXHNDUUBEBL-BUFQOAPZSA-L. The full InChI is InChI=1S/C17H12N2O6S.2Na/c20-16-7-4-11(9-14(16)17(21)22)18-19-15-3-1-2-10-8-12(26(23,24)25)5-6-13(10)15;;/h1-9,20H,(H,21,22)(H,23,24,25);;/q;2*+1/p-2/b19-18+;;.
What are the key properties of disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate?
disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate has a molecular weight of 416.32 g/mol, XLogP of -4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate is sourced from PubChem (CID 170847012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).