(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid

C10H11NO4S — CID 10105740

IUPAC(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C10H11NO4S/c1-7-2-4-8(5-3-7)16(14,15)11-6-9(11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)/t9-,11?/m0/s1
InChIKeyFGVBARUQNRPCGT-FTNKSUMCSA-N
MW241.27 g/mol
LogP0.45
Rot. Bonds3

About (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid

(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid (PubChem CID 10105740) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid
PubChem CID10105740
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C10H11NO4S/c1-7-2-4-8(5-3-7)16(14,15)11-6-9(11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)/t9-,11?/m0/s1
InChIKeyFGVBARUQNRPCGT-FTNKSUMCSA-N
XLogP0.45
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methylbenzenesulfonamido)propanoic acid
CID 266802
2-[[(4-Methylphenyl)sulfonyl]amino]propanoic acid
CID 362747
1-[(4-Methylphenyl)sulfonyl]-2-azetidinecarboxylic acid
CID 11834595
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
2-{[(4-Methylphenyl)sulfonyl]amino}butanoic acid
CID 3242104
N-Tosyl-D-aspartic acid
CID 681906
3-Amino-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 319322
N-tosyl-L-aspartic acid
CID 107597
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
N-Tosyl-L-alanine
CID 737622
2-Aziridinecarboxylic acid,1-[(4-methylphenyl)sulfonyl]-2-(trifluoromethyl)-, ethyl ester, (2S)-
CID 76417292
Methyl 1-((4-methylphenyl)sulfonyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 496481

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid (CID 10105740) is (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid?
The InChIKey is FGVBARUQNRPCGT-FTNKSUMCSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-7-2-4-8(5-3-7)16(14,15)11-6-9(11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)/t9-,11?/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid?
(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid is sourced from PubChem (CID 10105740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).