tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate

C16H9AsN2Na4O10S2 — CID 172688639

IUPACtetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H13AsN2O10S2.4Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;;;/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;;;/q;4*+1/p-4/b19-18+;;;;
InChIKeyBJIOKHFDHAWAPC-UJWNJGKXSA-J
MW620.27 g/mol
LogP-12.92
Rot. Bonds5

About tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate

tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate (PubChem CID 172688639) has the molecular formula C16H9AsN2Na4O10S2 and a molecular weight of 620.27 g/mol. Its IUPAC name is tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Nametetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
PubChem CID172688639
Molecular FormulaC16H9AsN2Na4O10S2
Molecular Weight620.27 g/mol
Exact Mass619.85
IUPAC Nametetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H13AsN2O10S2.4Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;;;/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;;;/q;4*+1/p-4/b19-18+;;;;
InChIKeyBJIOKHFDHAWAPC-UJWNJGKXSA-J
XLogP-12.92
TPSA222.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.27
LogP ≤ 5-12.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide
CID 160673317
tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 17263
trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 172771995
barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 135853581
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 136731002
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
disodium;copper;3-hydroxy-4-[[2-hydroxy-5-(2-hydroxyethylperoxysulfanyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135977855

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate?
The IUPAC name of tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate (CID 172688639) is tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.
What is the SMILES notation for tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate?
The canonical SMILES for tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate is O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate?
The InChIKey is BJIOKHFDHAWAPC-UJWNJGKXSA-J. The full InChI is InChI=1S/C16H13AsN2O10S2.4Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;;;/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;;;/q;4*+1/p-4/b19-18+;;;;.
What are the key properties of tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate?
tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate has a molecular weight of 620.27 g/mol, XLogP of -12.92, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 172688639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).