[3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate

C31H48N2O6S3 — CID 11204477

IUPAC[3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate
SMILESCCCCCSCCCCCCCCCC/C(=C(/CC)c1cccc(OS(N)(=O)=O)c1)c1ccc(OS(N)(=O)=O)cc1
InChIInChI=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+
InChIKeyKHFCWKNEGJPBEY-NVQSTNCTSA-N
MW640.93 g/mol
LogP7.61
Rot. Bonds22

About [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate

[3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate (PubChem CID 11204477) has the molecular formula C31H48N2O6S3 and a molecular weight of 640.93 g/mol. Its IUPAC name is [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate.

Molecular Properties

Compound Name[3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate
PubChem CID11204477
Molecular FormulaC31H48N2O6S3
Molecular Weight640.93 g/mol
Exact Mass640.27
IUPAC Name[3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate
SMILESCCCCCSCCCCCCCCCC/C(=C(/CC)c1cccc(OS(N)(=O)=O)c1)c1ccc(OS(N)(=O)=O)cc1
InChIInChI=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+
InChIKeyKHFCWKNEGJPBEY-NVQSTNCTSA-N
XLogP7.61
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.93
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 140615449

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate?
The IUPAC name of [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate (CID 11204477) is [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate.
What is the SMILES notation for [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate?
The canonical SMILES for [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate is CCCCCSCCCCCCCCCC/C(=C(/CC)c1cccc(OS(N)(=O)=O)c1)c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate?
The InChIKey is KHFCWKNEGJPBEY-NVQSTNCTSA-N. The full InChI is 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+.
What are the key properties of [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate?
[3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate has a molecular weight of 640.93 g/mol, XLogP of 7.61, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-ethyl-12-pentylsulfanyl-2-(4-sulfamoyloxyphenyl)dodec-1-enyl]phenyl] sulfamate is sourced from PubChem (CID 11204477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).