2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid

C8H14F3NO4S — CID 60951431

IUPAC2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C8H14F3NO4S/c1-2-3-4-12(6-8(9,10)11)17(15,16)5-7(13)14/h2-6H2,1H3,(H,13,14)
InChIKeyXJRLUGGRQAXSKK-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.07
Rot. Bonds7

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

2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid (PubChem CID 60951431) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
PubChem CID60951431
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C8H14F3NO4S/c1-2-3-4-12(6-8(9,10)11)17(15,16)5-7(13)14/h2-6H2,1H3,(H,13,14)
InChIKeyXJRLUGGRQAXSKK-UHFFFAOYSA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Butyl-N-[(nonafluorobutyl)sulfonyl]glycine
CID 86068659
Triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
CID 87059919
Tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
CID 87059991
2,2,2-Trifluoroacetate;trimethyl(4-sulfobutyl)azanium
CID 87060018
2,2,2-Trifluoroacetate;trimethyl(3-sulfopropyl)azanium
CID 87060040
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 54876265
4-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876266
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947862
2-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55011179
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The IUPAC name of 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid (CID 60951431) is 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid.
What is the SMILES notation for 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The canonical SMILES for 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid is CCCCN(CC(F)(F)F)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The InChIKey is XJRLUGGRQAXSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-2-3-4-12(6-8(9,10)11)17(15,16)5-7(13)14/h2-6H2,1H3,(H,13,14).
What are the key properties of 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid has a molecular weight of 277.26 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid is sourced from PubChem (CID 60951431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).