sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate

C17H12ClN2NaO4S — CID 102269573

IUPACsodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
SMILESCc1cc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)O)cc1Cl.[Na+]
InChIInChI=1S/C17H13ClN2O4S.Na/c1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2-9,21H,1H3,(H,22,23,24);/q;+1/p-1/b20-19+;
InChIKeyLLELVHKMCSBMCX-RZLHGTIFSA-M
MW398.80 g/mol
LogP1.54
Rot. Bonds3

About sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate

sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate (PubChem CID 102269573) has the molecular formula C17H12ClN2NaO4S and a molecular weight of 398.80 g/mol. Its IUPAC name is sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate.

Molecular Properties

Compound Namesodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
PubChem CID102269573
Molecular FormulaC17H12ClN2NaO4S
Molecular Weight398.80 g/mol
Exact Mass398.01
IUPAC Namesodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
SMILESCc1cc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)O)cc1Cl.[Na+]
InChIInChI=1S/C17H13ClN2O4S.Na/c1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2-9,21H,1H3,(H,22,23,24);/q;+1/p-1/b20-19+;
InChIKeyLLELVHKMCSBMCX-RZLHGTIFSA-M
XLogP1.54
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511
calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
CID 135565416
CID 135853525
CID 135853525
barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid;5-methyl-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 136694057
calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173363896
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
barium(2+);5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylbenzenesulfonic acid;2-methyl-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170841651
5-chloro-2-[[3-[(2-chloro-5-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855284
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
CID 170846181

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate?
The IUPAC name of sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate (CID 102269573) is sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate.
What is the SMILES notation for sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate?
The canonical SMILES for sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate is Cc1cc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)O)cc1Cl.[Na+].
What is the InChIKey of sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate?
The InChIKey is LLELVHKMCSBMCX-RZLHGTIFSA-M. The full InChI is InChI=1S/C17H13ClN2O4S.Na/c1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2-9,21H,1H3,(H,22,23,24);/q;+1/p-1/b20-19+;.
What are the key properties of sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate?
sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate has a molecular weight of 398.80 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate is sourced from PubChem (CID 102269573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).