sodium (4-propoxycarbonylphenyl) sulfate

C10H11NaO6S — CID 169445937

IUPACsodium (4-propoxycarbonylphenyl) sulfate
SMILESCCCOC(=O)c1ccc(OS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H12O6S.Na/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14;/h3-6H,2,7H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyVQQWJHHGOJNLLC-UHFFFAOYSA-M
MW282.25 g/mol
LogP-1.90
Rot. Bonds5

About sodium (4-propoxycarbonylphenyl) sulfate

sodium (4-propoxycarbonylphenyl) sulfate (PubChem CID 169445937) has the molecular formula C10H11NaO6S and a molecular weight of 282.25 g/mol. Its IUPAC name is sodium (4-propoxycarbonylphenyl) sulfate.

Molecular Properties

Compound Namesodium (4-propoxycarbonylphenyl) sulfate
PubChem CID169445937
Molecular FormulaC10H11NaO6S
Molecular Weight282.25 g/mol
Exact Mass282.02
IUPAC Namesodium (4-propoxycarbonylphenyl) sulfate
SMILESCCCOC(=O)c1ccc(OS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H12O6S.Na/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14;/h3-6H,2,7H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyVQQWJHHGOJNLLC-UHFFFAOYSA-M
XLogP-1.90
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-ethylsulfonylbenzoate
CID 142374823
propyl 4-butoxybenzoate
CID 43389566
potassium 4-propoxycarbonylphenolate
CID 23662516
propyl 4-hydroxybenzoate
CID 66683808
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
sodium;propan-1-ol;4-propoxycarbonylphenolate
CID 70628571
sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
CID 158872572
butyl 4-sulfamoylbenzoate
CID 23274639
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143

Frequently Asked Questions

What is the IUPAC name of sodium (4-propoxycarbonylphenyl) sulfate?
The IUPAC name of sodium (4-propoxycarbonylphenyl) sulfate (CID 169445937) is sodium (4-propoxycarbonylphenyl) sulfate.
What is the SMILES notation for sodium (4-propoxycarbonylphenyl) sulfate?
The canonical SMILES for sodium (4-propoxycarbonylphenyl) sulfate is CCCOC(=O)c1ccc(OS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium (4-propoxycarbonylphenyl) sulfate?
The InChIKey is VQQWJHHGOJNLLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O6S.Na/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14;/h3-6H,2,7H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium (4-propoxycarbonylphenyl) sulfate?
sodium (4-propoxycarbonylphenyl) sulfate has a molecular weight of 282.25 g/mol, XLogP of -1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-propoxycarbonylphenyl) sulfate is sourced from PubChem (CID 169445937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).