sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate

C17H13N2NaO5S — CID 170846181

IUPACsodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
SMILESCc1cc(S(=O)(=O)O)cc(/N=N/c2c(O)ccc3ccccc23)c1[O-].[Na+]
InChIInChI=1S/C17H14N2O5S.Na/c1-10-8-12(25(22,23)24)9-14(17(10)21)18-19-16-13-5-3-2-4-11(13)6-7-15(16)20;/h2-9,20-21H,1H3,(H,22,23,24);/q;+1/p-1/b19-18+;
InChIKeySZNNAHNKEBYFNP-LTRPLHCISA-M
MW380.36 g/mol
LogP0.59
Rot. Bonds3

About sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate

sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate (PubChem CID 170846181) has the molecular formula C17H13N2NaO5S and a molecular weight of 380.36 g/mol. Its IUPAC name is sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate.

Molecular Properties

Compound Namesodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
PubChem CID170846181
Molecular FormulaC17H13N2NaO5S
Molecular Weight380.36 g/mol
Exact Mass380.04
IUPAC Namesodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
SMILESCc1cc(S(=O)(=O)O)cc(/N=N/c2c(O)ccc3ccccc23)c1[O-].[Na+]
InChIInChI=1S/C17H14N2O5S.Na/c1-10-8-12(25(22,23)24)9-14(17(10)21)18-19-16-13-5-3-2-4-11(13)6-7-15(16)20;/h2-9,20-21H,1H3,(H,22,23,24);/q;+1/p-1/b19-18+;
InChIKeySZNNAHNKEBYFNP-LTRPLHCISA-M
XLogP0.59
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
CID 170843851
CID 170843851
sodium;cobalt;bis(1-[(5-ethylsulfonyl-2-hydroxyphenyl)diazenyl]naphthalen-2-ol)
CID 170839898
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate?
The IUPAC name of sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate (CID 170846181) is sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate.
What is the SMILES notation for sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate?
The canonical SMILES for sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate is Cc1cc(S(=O)(=O)O)cc(/N=N/c2c(O)ccc3ccccc23)c1[O-].[Na+].
What is the InChIKey of sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate?
The InChIKey is SZNNAHNKEBYFNP-LTRPLHCISA-M. The full InChI is InChI=1S/C17H14N2O5S.Na/c1-10-8-12(25(22,23)24)9-14(17(10)21)18-19-16-13-5-3-2-4-11(13)6-7-15(16)20;/h2-9,20-21H,1H3,(H,22,23,24);/q;+1/p-1/b19-18+;.
What are the key properties of sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate?
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate has a molecular weight of 380.36 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate is sourced from PubChem (CID 170846181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).