CID 156592243

C18H16N2NaO8S2 — CID 156592243

IUPAC—
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)ccc12.[Na]
InChIInChI=1S/C18H16N2O8S2.Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);/b20-19+;
InChIKeyDZYBEOXTUJOKAP-RZLHGTIFSA-N
MW475.46 g/mol
LogP3.39
Rot. Bonds5

About CID 156592243

CID 156592243 (PubChem CID 156592243) has the molecular formula C18H16N2NaO8S2 and a molecular weight of 475.46 g/mol.

Molecular Properties

Compound NameCID 156592243
PubChem CID156592243
Molecular FormulaC18H16N2NaO8S2
Molecular Weight475.46 g/mol
Exact Mass475.02
IUPAC Name—
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)ccc12.[Na]
InChIInChI=1S/C18H16N2O8S2.Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);/b20-19+;
InChIKeyDZYBEOXTUJOKAP-RZLHGTIFSA-N
XLogP3.39
TPSA162.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol
CID 137083326
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
disodium;hydride;6-hydroxy-5-[(5-methoxy-2-methylthiophen-3-yl)diazenyl]naphthalene-2-sulfonic acid
CID 175232796
3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136669477
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 171390238
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136814830

Frequently Asked Questions

What is the IUPAC name of CID 156592243?
The IUPAC name of CID 156592243 (CID 156592243) is not available.
What is the SMILES notation for CID 156592243?
The canonical SMILES for CID 156592243 is COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)ccc12.[Na].
What is the InChIKey of CID 156592243?
The InChIKey is DZYBEOXTUJOKAP-RZLHGTIFSA-N. The full InChI is InChI=1S/C18H16N2O8S2.Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);/b20-19+;.
What are the key properties of CID 156592243?
CID 156592243 has a molecular weight of 475.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156592243 is sourced from PubChem (CID 156592243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).