trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide

C20H11Li3N2O10S3 — CID 160673317

IUPACtrilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3cc[c-]c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1.O=S(=O)=O.[Li+].[Li+].[Li+]
InChIInChI=1S/C20H13N2O7S2.3Li.O3S/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17;;;;1-4(2)3/h1-4,6-11,23H,(H,24,25,26)(H,27,28,29);;;;/q-1;3*+1;/p-2/b22-21+;;;;
InChIKeyPLRJRHAXXCDFPO-LUAAAXEOSA-L
MW556.34 g/mol
LogP-6.27
Rot. Bonds4

About trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide

trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide (PubChem CID 160673317) has the molecular formula C20H11Li3N2O10S3 and a molecular weight of 556.34 g/mol. Its IUPAC name is trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide.

Molecular Properties

Compound Nametrilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide
PubChem CID160673317
Molecular FormulaC20H11Li3N2O10S3
Molecular Weight556.34 g/mol
Exact Mass556.01
IUPAC Nametrilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3cc[c-]c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1.O=S(=O)=O.[Li+].[Li+].[Li+]
InChIInChI=1S/C20H13N2O7S2.3Li.O3S/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17;;;;1-4(2)3/h1-4,6-11,23H,(H,24,25,26)(H,27,28,29);;;;/q-1;3*+1;/p-2/b22-21+;;;;
InChIKeyPLRJRHAXXCDFPO-LUAAAXEOSA-L
XLogP-6.27
TPSA210.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.34
LogP ≤ 5-6.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 172688639
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
barium(2+);4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 135853581
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992

Frequently Asked Questions

What is the IUPAC name of trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide?
The IUPAC name of trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide (CID 160673317) is trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide.
What is the SMILES notation for trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide?
The canonical SMILES for trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide is O=S(=O)([O-])c1ccc2c(/N=N/c3cc[c-]c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1.O=S(=O)=O.[Li+].[Li+].[Li+].
What is the InChIKey of trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide?
The InChIKey is PLRJRHAXXCDFPO-LUAAAXEOSA-L. The full InChI is InChI=1S/C20H13N2O7S2.3Li.O3S/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17;;;;1-4(2)3/h1-4,6-11,23H,(H,24,25,26)(H,27,28,29);;;;/q-1;3*+1;/p-2/b22-21+;;;;.
What are the key properties of trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide?
trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide has a molecular weight of 556.34 g/mol, XLogP of -6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide is sourced from PubChem (CID 160673317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).