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

C9H14F3NO6S — CID 61458085

IUPAC2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H14F3NO6S/c1-6(8(15)16)20(17,18)13(5-9(10,11)12)4-3-7(14)19-2/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyYWAOKENVMXEKLZ-UHFFFAOYSA-N
MW321.27 g/mol
LogP0.22
Rot. Bonds7

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

2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (PubChem CID 61458085) has the molecular formula C9H14F3NO6S and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
PubChem CID61458085
Molecular FormulaC9H14F3NO6S
Molecular Weight321.27 g/mol
Exact Mass321.05
IUPAC Name2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H14F3NO6S/c1-6(8(15)16)20(17,18)13(5-9(10,11)12)4-3-7(14)19-2/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyYWAOKENVMXEKLZ-UHFFFAOYSA-N
XLogP0.22
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6:2 FTSAm-N-Me-N-PrA
CID 176514731
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
CID 130374950
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 54876265
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
Methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
CID 55029001
3-[Tert-butyl(difluoromethylsulfonyl)amino]propanoic acid
CID 60829147
3-[Difluoromethylsulfonyl(propan-2-yl)amino]propanoic acid
CID 60829657

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (CID 61458085) is 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is COC(=O)CCN(CC(F)(F)F)S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The InChIKey is YWAOKENVMXEKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO6S/c1-6(8(15)16)20(17,18)13(5-9(10,11)12)4-3-7(14)19-2/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid has a molecular weight of 321.27 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 61458085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).