[4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate

C9H13NO6S — CID 162369809

IUPAC[4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.[NH3+]c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C9H11NO2.H2O4S/c10-8-4-1-7(2-5-8)3-6-9(11)12;1-5(2,3)4/h1-2,4-5H,3,6,10H2,(H,11,12);(H2,1,2,3,4)
InChIKeySVMWQNDPDDOAOH-UHFFFAOYSA-N
MW263.27 g/mol
LogP-0.42
Rot. Bonds3

About [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate

[4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate (PubChem CID 162369809) has the molecular formula C9H13NO6S and a molecular weight of 263.27 g/mol. Its IUPAC name is [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate.

Molecular Properties

Compound Name[4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate
PubChem CID162369809
Molecular FormulaC9H13NO6S
Molecular Weight263.27 g/mol
Exact Mass263.05
IUPAC Name[4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.[NH3+]c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C9H11NO2.H2O4S/c10-8-4-1-7(2-5-8)3-6-9(11)12;1-5(2,3)4/h1-2,4-5H,3,6,10H2,(H,11,12);(H2,1,2,3,4)
InChIKeySVMWQNDPDDOAOH-UHFFFAOYSA-N
XLogP-0.42
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

4-Aminophenylacetic acid
CID 14533
4-Aminophenylalanine
CID 151001
p-Amino-DL-phenylalanine hydrate
CID 95174
3-(4-Aminophenyl)propionic acid
CID 75451
4-Aminohydratropic acid
CID 43026
4-(4-Aminophenyl)butanoic acid
CID 27049
2-(4-Aminophenyl)butanoic acid
CID 34655
4-(4-Nitrophenyl)butyric acid
CID 79711
3-(4-Nitrophenyl)propanoic acid
CID 85526
p-Aminophenylacetic acid ethyl ester
CID 225219
3-(3-Aminophenyl)propionic acid
CID 2735406
7-[4-[(4-Aminophenyl)methyl]phenyl]heptanoic acid
CID 10244965

Frequently Asked Questions

What is the IUPAC name of [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate?
The IUPAC name of [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate (CID 162369809) is [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate.
What is the SMILES notation for [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate?
The canonical SMILES for [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate is O=S(=O)([O-])O.[NH3+]c1ccc(CCC(=O)O)cc1.
What is the InChIKey of [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate?
The InChIKey is SVMWQNDPDDOAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.H2O4S/c10-8-4-1-7(2-5-8)3-6-9(11)12;1-5(2,3)4/h1-2,4-5H,3,6,10H2,(H,11,12);(H2,1,2,3,4).
What are the key properties of [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate?
[4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate has a molecular weight of 263.27 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-carboxyethyl)phenyl]azanium;hydrogen sulfate is sourced from PubChem (CID 162369809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).