trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate

C16H9N2Na3O8S2 — CID 101076731

IUPACtrisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc([O-])cc3)c([O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H12N2O8S2.3Na/c19-11-3-1-10(2-4-11)17-18-15-13-6-5-12(27(21,22)23)7-9(13)8-14(16(15)20)28(24,25)26;;;/h1-8,19-20H,(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/b18-17+;;;
InChIKeyZZSQGEGEGSUAQY-GLCFPVLVSA-K
MW490.36 g/mol
LogP-7.43
Rot. Bonds4

About trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate

trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate (PubChem CID 101076731) has the molecular formula C16H9N2Na3O8S2 and a molecular weight of 490.36 g/mol. Its IUPAC name is trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
PubChem CID101076731
Molecular FormulaC16H9N2Na3O8S2
Molecular Weight490.36 g/mol
Exact Mass489.95
IUPAC Nametrisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc([O-])cc3)c([O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H12N2O8S2.3Na/c19-11-3-1-10(2-4-11)17-18-15-13-6-5-12(27(21,22)23)7-9(13)8-14(16(15)20)28(24,25)26;;;/h1-8,19-20H,(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/b18-17+;;;
InChIKeyZZSQGEGEGSUAQY-GLCFPVLVSA-K
XLogP-7.43
TPSA182.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 5-7.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

disodium;5-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170853160
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
trisodium;5-[[3-methyl-4-[[2-methyl-4-[(2-oxido-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 170840988
tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101006971
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
tris(barium(2+));4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2,7-disulfonate;5-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170845274
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136912425
disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate
CID 59012407
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093

Frequently Asked Questions

What is the IUPAC name of trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate (CID 101076731) is trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2c(/N=N/c3ccc([O-])cc3)c([O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate?
The InChIKey is ZZSQGEGEGSUAQY-GLCFPVLVSA-K. The full InChI is InChI=1S/C16H12N2O8S2.3Na/c19-11-3-1-10(2-4-11)17-18-15-13-6-5-12(27(21,22)23)7-9(13)8-14(16(15)20)28(24,25)26;;;/h1-8,19-20H,(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/b18-17+;;;.
What are the key properties of trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate?
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate has a molecular weight of 490.36 g/mol, XLogP of -7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 101076731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).