sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate

C11H12NNaO6S — CID 101382340

IUPACsodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate
SMILESCC(=O)Oc1ccc([O-])c(/C=N/CCS(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C11H13NO6S.Na/c1-8(13)18-10-2-3-11(14)9(6-10)7-12-4-5-19(15,16)17;/h2-3,6-7,14H,4-5H2,1H3,(H,15,16,17);/q;+1/p-1/b12-7+;
InChIKeyYXSMDEQDRLOKOU-RRAJOLSVSA-M
MW309.28 g/mol
LogP-3.00
Rot. Bonds5

About sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate

sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate (PubChem CID 101382340) has the molecular formula C11H12NNaO6S and a molecular weight of 309.28 g/mol. Its IUPAC name is sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate.

Molecular Properties

Compound Namesodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate
PubChem CID101382340
Molecular FormulaC11H12NNaO6S
Molecular Weight309.28 g/mol
Exact Mass309.03
IUPAC Namesodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate
SMILESCC(=O)Oc1ccc([O-])c(/C=N/CCS(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C11H13NO6S.Na/c1-8(13)18-10-2-3-11(14)9(6-10)7-12-4-5-19(15,16)17;/h2-3,6-7,14H,4-5H2,1H3,(H,15,16,17);/q;+1/p-1/b12-7+;
InChIKeyYXSMDEQDRLOKOU-RRAJOLSVSA-M
XLogP-3.00
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-3.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-acetyloxy-2-(2-carboxyethyliminomethyl)phenolate
CID 101382342
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
5-methoxy-2-[2-[(4-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 102108359
2-[(3,4-dichlorophenyl)methylideneamino]ethanesulfonic acid
CID 170554786
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
5-acetyloxy-2-formylbenzoic acid
CID 23035901
dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate
CID 139174487
disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
CID 101498633
(3-formyl-2H-indazol-5-yl) acetate
CID 86682047
(2-methylquinolin-7-yl) acetate
CID 119085937
sodium 2-[(Z)-hydrazinylidenemethyl]-4-sulfophenolate
CID 122207686
(4-ethenyl-3-hydroxyphenyl) acetate
CID 130034523

Frequently Asked Questions

What is the IUPAC name of sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate?
The IUPAC name of sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate (CID 101382340) is sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate.
What is the SMILES notation for sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate?
The canonical SMILES for sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate is CC(=O)Oc1ccc([O-])c(/C=N/CCS(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate?
The InChIKey is YXSMDEQDRLOKOU-RRAJOLSVSA-M. The full InChI is InChI=1S/C11H13NO6S.Na/c1-8(13)18-10-2-3-11(14)9(6-10)7-12-4-5-19(15,16)17;/h2-3,6-7,14H,4-5H2,1H3,(H,15,16,17);/q;+1/p-1/b12-7+;.
What are the key properties of sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate?
sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate has a molecular weight of 309.28 g/mol, XLogP of -3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-acetyloxy-2-(2-sulfoethyliminomethyl)phenolate is sourced from PubChem (CID 101382340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).