m-Toluidine, 4-(octyloxy)-alpha-(phenylthio)-, methanesulfonate

HCID 201334

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Basic information

CAS: 5819-60-3
Standard SMILES: CCCCCCCCOc1ccc(N)cc1CSc1ccccc1.CS(=O)(=O)O
InChIKey: VALICJLSQRKUGN-UHFFFAOYSA-N
Molecular formula: C22H33NO4S2
Average molar mass: 439.6 g/mol
Monoisotopic mass: 439.18510054

Names & identifiers

Preferred name: m-Toluidine, 4-(octyloxy)-alpha-(phenylthio)-, methanesulfonate
IUPAC: methanesulfonic acid;4-octoxy-3-(phenylsulfanylmethyl)aniline

Names & synonyms

m-Toluidine, 4-(octyloxy)-alpha-(phenylthio)-, methanesulfonate5819-60-3M & B 61054-(Octyloxy)-alpha-(phenylthio)-m-toluidine methanesulfonateDTXSID30206917RefChem:351590DTXCID60129408methanesulfonic acid;4-octoxy-3-(phenylsulfanylmethyl)anilineorb1985592AKOS040753161T33522Methanesulfonic acid--4-(octyloxy)-3-[(phenylsulfanyl)methyl]aniline (1/1)

Database identifiers

CAS: 5819-60-3
PubChem CID: 201334
DTXSID: DTXSID30206917

Properties

Computed structural properties

Topological polar surface area: 123 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 11
Heavy atoms: 29
Formal charge: 0
Complexity: 399

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