6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate

C20H11N2O10S3-3 — CID 102424335

IUPAC6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1
InChIInChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3/b22-21+
InChIKeyJZGWEIPJUAIDHM-QURGRASLSA-K
MW535.51 g/mol
LogP2.54
Rot. Bonds5

About 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate

6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate (PubChem CID 102424335) has the molecular formula C20H11N2O10S3-3 and a molecular weight of 535.51 g/mol. Its IUPAC name is 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Name6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
PubChem CID102424335
Molecular FormulaC20H11N2O10S3-3
Molecular Weight535.51 g/mol
Exact Mass534.96
IUPAC Name6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1
InChIInChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3/b22-21+
InChIKeyJZGWEIPJUAIDHM-QURGRASLSA-K
XLogP2.54
TPSA216.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
CID 160526202
6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate
CID 102497656
7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136508592
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
disodium;4-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 57483330
copper;tetrasodium;3-[(2,5-dioxido-7-sulfonatonaphthalen-1-yl)diazenyl]-4-oxido-5-sulfonaphthalene-1,7-disulfonate
CID 170853629
7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 175326854
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate
CID 102269106
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 102267590
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893

Frequently Asked Questions

What is the IUPAC name of 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate (CID 102424335) is 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1.
What is the InChIKey of 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is JZGWEIPJUAIDHM-QURGRASLSA-K. The full InChI is InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3/b22-21+.
What are the key properties of 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate?
6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 535.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 102424335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).