[4-[(E)-14-pentylsulfanyl-3-(4-sulfamoyloxyphenyl)tetradec-3-en-4-yl]phenyl] sulfamate

Systemtic Name: [4-[(E)-14-pentylsulfanyl-3-(4-sulfamoyloxyphenyl)tetradec-3-en-4-yl]phenyl] sulfamate Openeye Name: [4-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate CAS Name: sulfamic acid [4-[(E)-14-(pentylthio)-3-(4-sulfamoyloxyphenyl)tetradec-3-en-4-yl]phenyl] ester IUPAC Name: [4-[(E)-14-pentylsulfanyl-3-(4-sulfamoyloxyphenyl)tetradec-3-en-4-yl]phenyl] sulfamate Traditional Name: sulfamic acid [4-[(E)-1-[10-(amylthio)decyl]-2-(4-sulfamoyloxyphenyl)but-1-enyl]phenyl] ester Formula: C31H48N2O6S3 MolecularWeight: 640.91762

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSCCCCCCCCCCC(=C(CC)C1=CC=C(C=C1)OS(=O)(=O)N)C2=CC=C(C=C2)OS(=O)(=O)N

Isomeric SMILES

CCCCCSCCCCCCCCCC/C(=C(/CC)\C1=CC=C(C=C1)OS(=O)(=O)N)/C2=CC=C(C=C2)OS(=O)(=O)N

InChI

InChI=1S/C31H48N2O6S3/c1-3-5-13-24-40-25-14-11-9-7-6-8-10-12-15-31(27-18-22-29(23-19-27)39-42(33,36)37)30(4-2)26-16-20-28(21-17-26)38-41(32,34)35/h16-23H,3-15,24-25H2,1-2H3,(H2,32,34,35)(H2,33,36,37)/b31-30+