tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate

C26H44FNO5S — CID 170650743

IUPACtert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCOc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C26H44FNO5S/c1-26(2,3)33-25(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-32-24-19-18-22(21-23(24)27)34(28,30)31/h18-19,21H,4-17,20H2,1-3H3,(H2,28,30,31)
InChIKeyKCKLADWDIVWPFP-UHFFFAOYSA-N
MW501.71 g/mol
LogP6.66
Rot. Bonds18

About tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate

tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate (PubChem CID 170650743) has the molecular formula C26H44FNO5S and a molecular weight of 501.71 g/mol. Its IUPAC name is tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate.

Molecular Properties

Compound Nametert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
PubChem CID170650743
Molecular FormulaC26H44FNO5S
Molecular Weight501.71 g/mol
Exact Mass501.29
IUPAC Nametert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCOc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C26H44FNO5S/c1-26(2,3)33-25(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-32-24-19-18-22(21-23(24)27)34(28,30)31/h18-19,21H,4-17,20H2,1-3H3,(H2,28,30,31)
InChIKeyKCKLADWDIVWPFP-UHFFFAOYSA-N
XLogP6.66
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 16-(2-chloro-4-sulfamoylphenoxy)hexadecanoate
CID 170650786
3-fluoro-4-octoxybenzenesulfonamide
CID 43342399
3-fluoro-4-(3-fluoropropoxy)benzenesulfonamide
CID 81113749
tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate
CID 91336296
4-ethoxy-3-fluorobenzenesulfonamide
CID 43164444
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenesulfonamide
CID 82921210
4-(2-ethoxyethoxy)-3-fluorobenzenesulfonamide
CID 43457341
tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate
CID 177304674
3-fluoro-4-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 61485134
3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
CID 82921786
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate?
The IUPAC name of tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate (CID 170650743) is tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate.
What is the SMILES notation for tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate?
The canonical SMILES for tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCOc1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate?
The InChIKey is KCKLADWDIVWPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44FNO5S/c1-26(2,3)33-25(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-32-24-19-18-22(21-23(24)27)34(28,30)31/h18-19,21H,4-17,20H2,1-3H3,(H2,28,30,31).
What are the key properties of tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate?
tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate has a molecular weight of 501.71 g/mol, XLogP of 6.66, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate is sourced from PubChem (CID 170650743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).