Basic information
- CAS
5819-66-9- Standard SMILES
CCCCCCCCOc1ccc(N)cc1CS(C)(=O)=O- InChIKey
HQDQUGNEIKZWRM-UHFFFAOYSA-N- Molecular formula
- C16H27NO3S
- Average molar mass
- 313.5 g/mol
- Monoisotopic mass
- 313.17116472
Names & identifiers
- Preferred name
- m-Toluidine, alpha-(methylsulfonyl)-4-octyloxy-
- IUPAC
- 3-(methylsulfonylmethyl)-4-octoxyaniline
- English name
- Benzenamine, 3-[(methylsulfonyl)methyl]-4-(octyloxy)-
- Molecular formula
- C16H27NO3S
- Molecular weight
- 313.46
Names & synonyms
m-Toluidine, alpha-(methylsulfonyl)-4-octyloxy-5819-66-9M & B 5881alpha-(Methylsulfonyl)-4-octyloxy-m-toluidineDTXSID80206922RefChem:351602DTXCID101294133-(methylsulfonylmethyl)-4-octoxyaniline3-((Methylsulfonyl)methyl)-4-(octyloxy)anilinestarbld0036114orb1985583AKOS040753170
Show more names
Benzenamine, 3-[(methylsulfonyl)methyl]-4-(octyloxy)-
T335313-[(Methanesulfonyl)methyl]-4-(octyloxy)aniline
Database identifiers
- CAS
5819-66-9- PubChem CID
- 201341
- DTXSID
DTXSID80206922
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Boiling point
- 506.1 · 506.1±40.0 °C(Predicted)
- Density
- 1.099 · 1.099±0.06 g/cm3(Predicted)
- pka
- 4.65 · 4.65±0.10(Predicted)
Chemistry & industry
Applications
Descriptionm-Toluidine, alpha-(methylsulfonyl)-4-octyloxy- is a Drug / Therapeutic Agent.
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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