4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid

C10H18F3NO4S — CID 54876241

IUPAC4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-2-3-6-14(8-10(11,12)13)19(17,18)7-4-5-9(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyUJLPFPCBLAETLG-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.85
Rot. Bonds9

About 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid

4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid (PubChem CID 54876241) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
PubChem CID54876241
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-2-3-6-14(8-10(11,12)13)19(17,18)7-4-5-9(15)16/h2-8H2,1H3,(H,15,16)
InChIKeyUJLPFPCBLAETLG-UHFFFAOYSA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
CID 87059919
3-Carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
CID 87153880
4-[Difluoromethylsulfonyl(methyl)amino]butanoic acid
CID 43151883
4-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876266
4-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876267
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947862
4-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011177
2-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55011179
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
3-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55028962

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid (CID 54876241) is 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid is CCCCN(CC(F)(F)F)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid?
The InChIKey is UJLPFPCBLAETLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-2-3-6-14(8-10(11,12)13)19(17,18)7-4-5-9(15)16/h2-8H2,1H3,(H,15,16).
What are the key properties of 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid?
4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid has a molecular weight of 305.32 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid is sourced from PubChem (CID 54876241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).