4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride

C10H11F4NO4S2 — CID 114958441

IUPAC4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(S(=O)(=O)NCCCC(F)(F)F)cc1
InChIInChI=1S/C10H11F4NO4S2/c11-10(12,13)6-1-7-15-21(18,19)9-4-2-8(3-5-9)20(14,16)17/h2-5,15H,1,6-7H2
InChIKeyRHONBALORFSCDP-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.97
Rot. Bonds6

About 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride

4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride (PubChem CID 114958441) has the molecular formula C10H11F4NO4S2 and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride
PubChem CID114958441
Molecular FormulaC10H11F4NO4S2
Molecular Weight349.33 g/mol
Exact Mass349.01
IUPAC Name4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(S(=O)(=O)NCCCC(F)(F)F)cc1
InChIInChI=1S/C10H11F4NO4S2/c11-10(12,13)6-1-7-15-21(18,19)9-4-2-8(3-5-9)20(14,16)17/h2-5,15H,1,6-7H2
InChIKeyRHONBALORFSCDP-UHFFFAOYSA-N
XLogP1.97
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627
3-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride
CID 114958442
6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridine-3-sulfonamide
CID 115521683
6-(ethylamino)-N-(4,4,4-trifluorobutyl)pyridine-3-sulfonamide
CID 115522012
N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 115520729
4-(2-cyclopentylethylsulfamoyl)benzenesulfonyl fluoride
CID 114958186
2-(ethylamino)-N-(4,4,4-trifluorobutyl)pyridine-4-sulfonamide
CID 115522007
2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115522029
2-hydrazinyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 113327826
N-ethyl-4-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 63226786
3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115521833
5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide
CID 115522822

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride (CID 114958441) is 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(S(=O)(=O)NCCCC(F)(F)F)cc1.
What is the InChIKey of 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride?
The InChIKey is RHONBALORFSCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4NO4S2/c11-10(12,13)6-1-7-15-21(18,19)9-4-2-8(3-5-9)20(14,16)17/h2-5,15H,1,6-7H2.
What are the key properties of 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride?
4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride has a molecular weight of 349.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 114958441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).