tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate

C28H36FNO5S — CID 177304674

IUPACtert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCC#Cc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/C28H36FNO5S/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/h15-21H,4-10,12,14H2,1-3H3,(H2,30,32,33)
InChIKeySXBFXBCADZXRDI-UHFFFAOYSA-N
MW517.66 g/mol
LogP6.47
Rot. Bonds12

About tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate

tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate (PubChem CID 177304674) has the molecular formula C28H36FNO5S and a molecular weight of 517.66 g/mol. Its IUPAC name is tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate.

Molecular Properties

Compound Nametert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate
PubChem CID177304674
Molecular FormulaC28H36FNO5S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC Nametert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCC#Cc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/C28H36FNO5S/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/h15-21H,4-10,12,14H2,1-3H3,(H2,30,32,33)
InChIKeySXBFXBCADZXRDI-UHFFFAOYSA-N
XLogP6.47
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate
CID 177304664
tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
CID 177304673
tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
CID 162776481
tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
CID 170650743
tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
CID 170650713
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
2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
CID 170650751
2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid
CID 162776485
6-[[4-[4-fluoro-3-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenoxy]phenyl]sulfonylamino]pyridine-3-carboxylic acid
CID 170650800
tert-butyl 16-(2-chloro-4-sulfamoylphenoxy)hexadecanoate
CID 170650786
tert-butyl 12-[4-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
CID 170650732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate?
The IUPAC name of tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate (CID 177304674) is tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate.
What is the SMILES notation for tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate?
The canonical SMILES for tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate is CC(C)(C)OC(=O)CCCCCCCCCC#Cc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.
What is the InChIKey of tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate?
The InChIKey is SXBFXBCADZXRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO5S/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/h15-21H,4-10,12,14H2,1-3H3,(H2,30,32,33).
What are the key properties of tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate?
tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate has a molecular weight of 517.66 g/mol, XLogP of 6.47, 12 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-11-ynoate is sourced from PubChem (CID 177304674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).