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

Systemtic Name: [3-[(E)-14-pentylsulfanyl-4-(4-sulfamoyloxyphenyl)tetradec-3-en-3-yl]phenyl] sulfamate Openeye Name: [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate CAS Name: sulfamic acid [3-[(E)-14-(pentylthio)-4-(4-sulfamoyloxyphenyl)tetradec-3-en-3-yl]phenyl] ester IUPAC Name: [3-[(E)-14-pentylsulfanyl-4-(4-sulfamoyloxyphenyl)tetradec-3-en-3-yl]phenyl] sulfamate Traditional Name: sulfamic acid [4-[(E)-1-[10-(amylthio)decyl]-2-(3-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(=CC=C1)OS(=O)(=O)N)C2=CC=C(C=C2)OS(=O)(=O)N

Isomeric SMILES

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

InChI

InChI=1S/C31H48N2O6S3/c1-3-5-13-23-40-24-14-11-9-7-6-8-10-12-18-31(26-19-21-28(22-20-26)38-41(32,34)35)30(4-2)27-16-15-17-29(25-27)39-42(33,36)37/h15-17,19-22,25H,3-14,18,23-24H2,1-2H3,(H2,32,34,35)(H2,33,36,37)/b31-30+