Basic information
- CAS
5819-65-8- Standard SMILES
CCCCCCCOc1ccc(N)cc1CS(C)(=O)=O- InChIKey
XJGZNQXXCXXZJG-UHFFFAOYSA-N- Molecular formula
- C15H25NO3S
- Average molar mass
- 299.4 g/mol
- Monoisotopic mass
- 299.15551466
Names & identifiers
- Preferred name
- m-Toluidine, 4-(heptyloxy)-alpha-(methylsulfonyl)-
- IUPAC
- 4-heptoxy-3-(methylsulfonylmethyl)aniline
- English name
- Benzenamine, 4-(heptyloxy)-3-[(methylsulfonyl)methyl]-
- Molecular formula
- C15H25NO3S
- Molecular weight
- 299.43
Names & synonyms
m-Toluidine, 4-(heptyloxy)-alpha-(methylsulfonyl)-5819-65-8M & B 6384BRN 27459044-(Heptyloxy)-alpha-(methylsulfonyl)-m-toluidineDTXSID20206921RefChem:351587DTXCID501294124-heptoxy-3-(methylsulfonylmethyl)aniline4-(Heptyloxy)-3-((methylsulfonyl)methyl)anilinestarbld0023119orb1985594
Show more names
Benzenamine, 4-(heptyloxy)-3-[(methylsulfonyl)methyl]-
AKOS040753159T335204-(Heptyloxy)-3-[(methanesulfonyl)methyl]aniline
Database identifiers
- CAS
5819-65-8- PubChem CID
- 201340
- DTXSID
DTXSID20206921
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 351
Physicochemical properties
- Boiling point
- 496.4 · 496.4±35.0 °C(Predicted)
- Density
- 1.114 · 1.114±0.06 g/cm3(Predicted)
- pka
- 4.66 · 4.66±0.10(Predicted)
Chemistry & industry
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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