4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate

C9H11NO5S — CID 139070285

IUPAC4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate
SMILES[NH3+][C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)O
InChIInChI=1S/C9H11NO5S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1
InChIKeyALQIUGWFHKQQHV-QMMMGPOBSA-N
MW245.26 g/mol
LogP-1.17
Rot. Bonds4

About 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate

4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate (PubChem CID 139070285) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate.

Molecular Properties

Compound Name4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate
PubChem CID139070285
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate
SMILES[NH3+][C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)O
InChIInChI=1S/C9H11NO5S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1
InChIKeyALQIUGWFHKQQHV-QMMMGPOBSA-N
XLogP-1.17
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065
[(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride
CID 146170359
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 11003739
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate
CID 138319373
lithium 4-carboxybenzenesulfonate
CID 175581947
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate?
The IUPAC name of 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate (CID 139070285) is 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate.
What is the SMILES notation for 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate?
The canonical SMILES for 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate is [NH3+][C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)O.
What is the InChIKey of 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate?
The InChIKey is ALQIUGWFHKQQHV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO5S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1.
What are the key properties of 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate?
4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate has a molecular weight of 245.26 g/mol, XLogP of -1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate is sourced from PubChem (CID 139070285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).