2-[(4-aminophenyl)methylsulfonyl]acetic acid

C9H11NO4S — CID 82177716

IUPAC2-[(4-aminophenyl)methylsulfonyl]acetic acid
SMILESNc1ccc(CS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C9H11NO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChIKeyZPGQPMKNLSJINU-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.27
Rot. Bonds4

About 2-[(4-aminophenyl)methylsulfonyl]acetic acid

2-[(4-aminophenyl)methylsulfonyl]acetic acid (PubChem CID 82177716) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylsulfonyl]acetic acid
PubChem CID82177716
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-[(4-aminophenyl)methylsulfonyl]acetic acid
SMILESNc1ccc(CS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C9H11NO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChIKeyZPGQPMKNLSJINU-UHFFFAOYSA-N
XLogP0.27
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminophenyl)methylsulfonyl]acetohydrazide
CID 82177500
2-[(4-aminophenyl)methylsulfonyl]-N-benzylacetamide
CID 94804309
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
CID 46705823
2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide
CID 82178541
butyl 2-[(4-aminophenyl)methylsulfonyl]acetate
CID 82177656
2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
CID 25220591
2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide
CID 82177625
4-[(4-aminophenyl)sulfonylmethyl]aniline
CID 571742
2-[(4-aminophenyl)methylsulfonyl]-N-cyclohexylacetamide
CID 94804331
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
2-[(4-aminophenyl)methylsulfonyl]propanoate
CID 57353313

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(4-aminophenyl)methylsulfonyl]acetic acid (CID 82177716) is 2-[(4-aminophenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(4-aminophenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(4-aminophenyl)methylsulfonyl]acetic acid is Nc1ccc(CS(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylsulfonyl]acetic acid?
The InChIKey is ZPGQPMKNLSJINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6,10H2,(H,11,12).
What are the key properties of 2-[(4-aminophenyl)methylsulfonyl]acetic acid?
2-[(4-aminophenyl)methylsulfonyl]acetic acid has a molecular weight of 229.26 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 82177716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).