4-(didodecylcarbamoyl)benzenesulfonyl fluoride

C31H54FNO3S — CID 126642663

IUPAC4-(didodecylcarbamoyl)benzenesulfonyl fluoride
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C31H54FNO3S/c1-3-5-7-9-11-13-15-17-19-21-27-33(28-22-20-18-16-14-12-10-8-6-4-2)31(34)29-23-25-30(26-24-29)37(32,35)36/h23-26H,3-22,27-28H2,1-2H3
InChIKeyHKGYMMFTCLEBOD-UHFFFAOYSA-N
MW539.84 g/mol
LogP9.63
Rot. Bonds24

About 4-(didodecylcarbamoyl)benzenesulfonyl fluoride

4-(didodecylcarbamoyl)benzenesulfonyl fluoride (PubChem CID 126642663) has the molecular formula C31H54FNO3S and a molecular weight of 539.84 g/mol. Its IUPAC name is 4-(didodecylcarbamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(didodecylcarbamoyl)benzenesulfonyl fluoride
PubChem CID126642663
Molecular FormulaC31H54FNO3S
Molecular Weight539.84 g/mol
Exact Mass539.38
IUPAC Name4-(didodecylcarbamoyl)benzenesulfonyl fluoride
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C31H54FNO3S/c1-3-5-7-9-11-13-15-17-19-21-27-33(28-22-20-18-16-14-12-10-8-6-4-2)31(34)29-23-25-30(26-24-29)37(32,35)36/h23-26H,3-22,27-28H2,1-2H3
InChIKeyHKGYMMFTCLEBOD-UHFFFAOYSA-N
XLogP9.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.84
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dioctadecylcarbamoyl)benzenesulfonic acid
CID 126642687
4-(dibutylcarbamoyl)benzenesulfonyl chloride
CID 43125989
4-ethyl-N,N-dihexylbenzamide
CID 533235
4-amino-N,N-didodecylbenzamide
CID 5077826
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
N-butyl-N-decyl-4-ethylbenzamide
CID 91714679
4-bromo-N,N-dipentylbenzamide
CID 4599077
4-formyl-N-hexyl-N-pentylbenzamide
CID 59994993
N-ethyl-4-hydroxy-N-tridecylbenzamide
CID 169026642
N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
4-chloro-N-ethyl-N-octylbenzamide
CID 91716392
4-bromo-3-fluoro-N,N-dipentylbenzamide
CID 63524944

Frequently Asked Questions

What is the IUPAC name of 4-(didodecylcarbamoyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(didodecylcarbamoyl)benzenesulfonyl fluoride (CID 126642663) is 4-(didodecylcarbamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(didodecylcarbamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(didodecylcarbamoyl)benzenesulfonyl fluoride is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-(didodecylcarbamoyl)benzenesulfonyl fluoride?
The InChIKey is HKGYMMFTCLEBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54FNO3S/c1-3-5-7-9-11-13-15-17-19-21-27-33(28-22-20-18-16-14-12-10-8-6-4-2)31(34)29-23-25-30(26-24-29)37(32,35)36/h23-26H,3-22,27-28H2,1-2H3.
What are the key properties of 4-(didodecylcarbamoyl)benzenesulfonyl fluoride?
4-(didodecylcarbamoyl)benzenesulfonyl fluoride has a molecular weight of 539.84 g/mol, XLogP of 9.63, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(didodecylcarbamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 126642663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).