sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate

C18H13N4NaO5S — CID 71438695

IUPACsodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
SMILESO=c1ccc(=NNc2ccc(S(=O)(=O)[O-])cc2)c(=O)c1=NNc1ccccc1.[Na+]
InChIInChI=1S/C18H14N4O5S.Na/c23-16-11-10-15(18(24)17(16)22-20-12-4-2-1-3-5-12)21-19-13-6-8-14(9-7-13)28(25,26)27;/h1-11,19-20H,(H,25,26,27);/q;+1/p-1
InChIKeyBCXMKWXGJZAYQV-UHFFFAOYSA-M
MW420.38 g/mol
LogP-2.95
Rot. Bonds5

About sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate

sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (PubChem CID 71438695) has the molecular formula C18H13N4NaO5S and a molecular weight of 420.38 g/mol. Its IUPAC name is sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
PubChem CID71438695
Molecular FormulaC18H13N4NaO5S
Molecular Weight420.38 g/mol
Exact Mass420.05
IUPAC Namesodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
SMILESO=c1ccc(=NNc2ccc(S(=O)(=O)[O-])cc2)c(=O)c1=NNc1ccccc1.[Na+]
InChIInChI=1S/C18H14N4O5S.Na/c23-16-11-10-15(18(24)17(16)22-20-12-4-2-1-3-5-12)21-19-13-6-8-14(9-7-13)28(25,26)27;/h1-11,19-20H,(H,25,26,27);/q;+1/p-1
InChIKeyBCXMKWXGJZAYQV-UHFFFAOYSA-M
XLogP-2.95
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 5-2.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The IUPAC name of sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (CID 71438695) is sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The canonical SMILES for sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is O=c1ccc(=NNc2ccc(S(=O)(=O)[O-])cc2)c(=O)c1=NNc1ccccc1.[Na+].
What is the InChIKey of sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The InChIKey is BCXMKWXGJZAYQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N4O5S.Na/c23-16-11-10-15(18(24)17(16)22-20-12-4-2-1-3-5-12)21-19-13-6-8-14(9-7-13)28(25,26)27;/h1-11,19-20H,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate has a molecular weight of 420.38 g/mol, XLogP of -2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is sourced from PubChem (CID 71438695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).