3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid

C10H11NO4S — CID 152651354

IUPAC3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2NC2C(=O)O)cc1
InChIInChI=1S/C10H11NO4S/c1-16(14,15)7-4-2-6(3-5-7)8-9(11-8)10(12)13/h2-5,8-9,11H,1H3,(H,12,13)
InChIKeyZHPUIKOAPKNKMK-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.19
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid

3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid (PubChem CID 152651354) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid
PubChem CID152651354
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2NC2C(=O)O)cc1
InChIInChI=1S/C10H11NO4S/c1-16(14,15)7-4-2-6(3-5-7)8-9(11-8)10(12)13/h2-5,8-9,11H,1H3,(H,12,13)
InChIKeyZHPUIKOAPKNKMK-UHFFFAOYSA-N
XLogP0.19
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 65170913
N-(4-methylsulfonylphenyl)-5-phenyltriazolidine-4-carboxamide
CID 133110114
[(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol
CID 141256695
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
(2R,3S)-3-phenylaziridine-2-carboxamide
CID 23727454
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248
(2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid
CID 25188734
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
dipotassium;4-methylsulfonylphenol;carbonate
CID 139243111
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid?
The IUPAC name of 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid (CID 152651354) is 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid?
The canonical SMILES for 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid is CS(=O)(=O)c1ccc(C2NC2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid?
The InChIKey is ZHPUIKOAPKNKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-16(14,15)7-4-2-6(3-5-7)8-9(11-8)10(12)13/h2-5,8-9,11H,1H3,(H,12,13).
What are the key properties of 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid?
3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid is sourced from PubChem (CID 152651354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).