3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

C9H16F3NO4S — CID 60951576

IUPAC3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-2-3-5-13(7-9(10,11)12)18(16,17)6-4-8(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyAJYSKWHBCYCCAN-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.46
Rot. Bonds8

About 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (PubChem CID 60951576) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
PubChem CID60951576
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-2-3-5-13(7-9(10,11)12)18(16,17)6-4-8(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyAJYSKWHBCYCCAN-UHFFFAOYSA-N
XLogP1.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
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
2-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55011179
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
3-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55028962

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (CID 60951576) is 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is CCCCN(CC(F)(F)F)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The InChIKey is AJYSKWHBCYCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-2-3-5-13(7-9(10,11)12)18(16,17)6-4-8(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 60951576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).