tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate

C28H38FNO5S — CID 170650713

IUPACtert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
SMILESCC(C)(C)OC(=O)C=CCCCCCCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/C28H38FNO5S/c1-28(2,3)35-27(31)14-12-10-8-6-4-5-7-9-11-13-22-21-24(17-20-26(22)29)34-23-15-18-25(19-16-23)36(30,32)33/h12,14-21H,4-11,13H2,1-3H3,(H2,30,32,33)
InChIKeyBYFVYPKWVYDADH-UHFFFAOYSA-N
MW519.68 g/mol
LogP6.83
Rot. Bonds14

About tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate

tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate (PubChem CID 170650713) has the molecular formula C28H38FNO5S and a molecular weight of 519.68 g/mol. Its IUPAC name is tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate.

Molecular Properties

Compound Nametert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
PubChem CID170650713
Molecular FormulaC28H38FNO5S
Molecular Weight519.68 g/mol
Exact Mass519.25
IUPAC Nametert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
SMILESCC(C)(C)OC(=O)C=CCCCCCCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/C28H38FNO5S/c1-28(2,3)35-27(31)14-12-10-8-6-4-5-7-9-11-13-22-21-24(17-20-26(22)29)34-23-15-18-25(19-16-23)36(30,32)33/h12,14-21H,4-11,13H2,1-3H3,(H2,30,32,33)
InChIKeyBYFVYPKWVYDADH-UHFFFAOYSA-N
XLogP6.83
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
CID 170650732
tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate
CID 162255451
tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate
CID 177304674
2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
CID 170650751
6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid
CID 170650800
2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid
CID 162776485
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate
CID 163747598
tert-butyl dec-2-enoate
CID 71411738
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
CID 170650743
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate?
The IUPAC name of tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate (CID 170650713) is tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate.
What is the SMILES notation for tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate?
The canonical SMILES for tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate is CC(C)(C)OC(=O)C=CCCCCCCCCCc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.
What is the InChIKey of tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate?
The InChIKey is BYFVYPKWVYDADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO5S/c1-28(2,3)35-27(31)14-12-10-8-6-4-5-7-9-11-13-22-21-24(17-20-26(22)29)34-23-15-18-25(19-16-23)36(30,32)33/h12,14-21H,4-11,13H2,1-3H3,(H2,30,32,33).
What are the key properties of tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate?
tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate has a molecular weight of 519.68 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate is sourced from PubChem (CID 170650713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).