sodium;hydrogen sulfate;phthalic acid

C8H7NaO8S — CID 161196776

IUPACsodium;hydrogen sulfate;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C8H6O4.Na.H2O4S/c9-7(10)5-3-1-2-4-6(5)8(11)12;;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyUULIWWCFZVUUPU-UHFFFAOYSA-M
MW286.19 g/mol
LogP-2.91
Rot. Bonds2

About sodium;hydrogen sulfate;phthalic acid

sodium;hydrogen sulfate;phthalic acid (PubChem CID 161196776) has the molecular formula C8H7NaO8S and a molecular weight of 286.19 g/mol. Its IUPAC name is sodium;hydrogen sulfate;phthalic acid.

Molecular Properties

Compound Namesodium;hydrogen sulfate;phthalic acid
PubChem CID161196776
Molecular FormulaC8H7NaO8S
Molecular Weight286.19 g/mol
Exact Mass285.98
IUPAC Namesodium;hydrogen sulfate;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C8H6O4.Na.H2O4S/c9-7(10)5-3-1-2-4-6(5)8(11)12;;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyUULIWWCFZVUUPU-UHFFFAOYSA-M
XLogP-2.91
TPSA152.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 5-2.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

dilithium;hydride;phthalic acid
CID 173011412
benzenesulfonic acid;phthalic acid
CID 175224750
potassium;sodium;phthalic acid;dihydroxide
CID 69103190
sodium;hydride;phthalic acid;hydrate
CID 173204002
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
lithium 2-carboxybenzoate
CID 67386197
disodium;hydride;2-hydroxybenzoic acid;sulfuric acid
CID 173294858
dichloropalladium;phthalic acid
CID 174947627
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
hydride;phthalic acid;rubidium(1+)
CID 173256629

Frequently Asked Questions

What is the IUPAC name of sodium;hydrogen sulfate;phthalic acid?
The IUPAC name of sodium;hydrogen sulfate;phthalic acid (CID 161196776) is sodium;hydrogen sulfate;phthalic acid.
What is the SMILES notation for sodium;hydrogen sulfate;phthalic acid?
The canonical SMILES for sodium;hydrogen sulfate;phthalic acid is O=C(O)c1ccccc1C(=O)O.O=S(=O)([O-])O.[Na+].
What is the InChIKey of sodium;hydrogen sulfate;phthalic acid?
The InChIKey is UULIWWCFZVUUPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4.Na.H2O4S/c9-7(10)5-3-1-2-4-6(5)8(11)12;;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);;(H2,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;hydrogen sulfate;phthalic acid?
sodium;hydrogen sulfate;phthalic acid has a molecular weight of 286.19 g/mol, XLogP of -2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydrogen sulfate;phthalic acid is sourced from PubChem (CID 161196776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).