sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate

C9H10NNaO5S — CID 4559055

IUPACsodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate
SMILESO=S(=O)([O-])OCC/N=C/c1ccccc1O.[Na+]
InChIInChI=1S/C9H11NO5S.Na/c11-9-4-2-1-3-8(9)7-10-5-6-15-16(12,13)14;/h1-4,7,11H,5-6H2,(H,12,13,14);/q;+1/p-1/b10-7+;
InChIKeyJDADAMTWLIJFTP-HCUGZAAXSA-M
MW267.24 g/mol
LogP-2.71
Rot. Bonds5

About sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate

sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate (PubChem CID 4559055) has the molecular formula C9H10NNaO5S and a molecular weight of 267.24 g/mol. Its IUPAC name is sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate.

Molecular Properties

Compound Namesodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate
PubChem CID4559055
Molecular FormulaC9H10NNaO5S
Molecular Weight267.24 g/mol
Exact Mass267.02
IUPAC Namesodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate
SMILESO=S(=O)([O-])OCC/N=C/c1ccccc1O.[Na+]
InChIInChI=1S/C9H11NO5S.Na/c11-9-4-2-1-3-8(9)7-10-5-6-15-16(12,13)14;/h1-4,7,11H,5-6H2,(H,12,13,14);/q;+1/p-1/b10-7+;
InChIKeyJDADAMTWLIJFTP-HCUGZAAXSA-M
XLogP-2.71
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate?
The IUPAC name of sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate (CID 4559055) is sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate.
What is the SMILES notation for sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate?
The canonical SMILES for sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate is O=S(=O)([O-])OCC/N=C/c1ccccc1O.[Na+].
What is the InChIKey of sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate?
The InChIKey is JDADAMTWLIJFTP-HCUGZAAXSA-M. The full InChI is InChI=1S/C9H11NO5S.Na/c11-9-4-2-1-3-8(9)7-10-5-6-15-16(12,13)14;/h1-4,7,11H,5-6H2,(H,12,13,14);/q;+1/p-1/b10-7+;.
What are the key properties of sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate?
sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate has a molecular weight of 267.24 g/mol, XLogP of -2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-hydroxyphenyl)methylideneamino]ethyl sulfate is sourced from PubChem (CID 4559055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).