Basic information
- CAS
1858-86-2- Standard SMILES
CCOS(=O)c1ccc(C)cc1- InChIKey
HTSCTBSPMLCBLT-UHFFFAOYSA-N- Molecular formula
- C9H12O2S
- Average molar mass
- 184.26 g/mol
- Monoisotopic mass
- 184.05580079
Names & identifiers
- Preferred name
- Ethyl 4-methylbenzenesulfinate
- IUPAC
- ethyl 4-methylbenzenesulfinate
Names & synonyms
1858-86-24-methyl-benzenesulfinic acid ethyl esterethyl 4-methylbenzenesulfinateEthyl 4-methylbenzene-1-sulfinateNSC312813p-Toluol-sulfinsaure-athylesterSCHEMBL6747520DTXSID50317216NSC-312813
Database identifiers
- CAS
1858-86-2- PubChem CID
- 329520
- DTXSID
DTXSID50317216- Nikkaji
- J725.619A
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 45.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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