3-[(2-Methylbenzyl)sulfonyl]propanoic acid
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Basic information
- CAS
702696-08-0- Standard SMILES
Cc1ccccc1CS(=O)(=O)CCC(=O)O- InChIKey
NLTFRALRLMCOLH-UHFFFAOYSA-N- Molecular formula
- C11H14O4S
- Average molar mass
- 242.29 g/mol
- Monoisotopic mass
- 242.0612801
Names & identifiers
- Preferred name
- 3-[(2-Methylbenzyl)sulfonyl]propanoic acid
- IUPAC
- 3-[(2-methylphenyl)methylsulfonyl]propanoic acid
- English name
- 3-[(2-methylbenzyl)sulfonyl]propanoic acid
- Molecular formula
- C11H14O4S
- Molecular weight
- 242.29
Names & synonyms
3-[(2-methylbenzyl)sulfonyl]propanoic acid702696-08-03-[(2-methylphenyl)methylsulfonyl]propanoic Acid3-[(2-methylphenyl)methanesulfonyl]propanoic acid3-((2-Methylbenzyl)sulfonyl)propanoic acidMLS000673553CHEMBL1577220HMS2668L15ALBB-006487AKOS000178547SMR000314794EU-0030038
Show more names
3-(2-methylbenzyl)sulfonylpropionic acidPropanoic acid, 3-[[(2-methylphenyl)methyl]sulfonyl]-
SR-01000144341SR-01000144341-1
Database identifiers
- CAS
702696-08-0- PubChem CID
- 4086806
- ChEMBL
CHEMBL1577220
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Boiling point
- 504.6 · 504.6±43.0 °C(Predicted)
- Density
- 1.294 · 1.294±0.06 g/cm3(Predicted)
- pka
- 3.83 · 3.83±0.10(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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