Basic information
- CAS
77694-48-5- Standard SMILES
O=C1C(CCl)=CS(=O)(=O)c2ccccc21- InChIKey
BDRWMOVNTQHPKN-UHFFFAOYSA-N- Molecular formula
- C10H7ClO3S
- Average molar mass
- 242.68 g/mol
- Monoisotopic mass
- 241.9804429
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-(Chloromethyl)thiochromone 1,1-dioxide
- IUPAC
- 3-(chloromethyl)-1,1-dioxothiochromen-4-one
- English name
- 3-(chloromethyl)thiochromone 1,1-dioxide
- Molecular weight
- 0
Names & synonyms
3-Chloromethylthiochromone-1,1-dioxide77694-48-53-(chloromethyl)-1,1-dioxothiochromen-4-one3-(Chloromethyl)thiochromone 1,1-dioxide4H-1-Benzothiopyran-4-one, 3-(chloromethyl)-, 1,1-dioxideNSC-332184DTXSID90228317N6D8A8X6653-chloromethylthiochromone 1,1-dioxideRefChem:925943-CMTCDDTXCID10150808
Show more names
4h-1-benzothiopyran-4-one, 3-(chloromethyl)-, 1,1-dioxide(9ci)NSC 332184NSC3321841-Thiochromone, 3-(chloromethyl)-, 1,1-dioxideCHEMBL54492DS-0150833-(Chloromethyl)-1lambda~6~-benzothiopyran-1,1,4-trione4H-1-Benzothiopyran-4-one,3-(chloromethyl)-, 1,1-dioxide
Database identifiers
- CAS
77694-48-5- PubChem CID
- 100620
- DTXSID
DTXSID90228317- ChEMBL
CHEMBL54492- UNII
- N6D8A8X665
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- FDA UNII
- 6 D8A8X665 · N6D8A8X665
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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