methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

C11H20F3NO4S — CID 61460174

IUPACmethyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C11H20F3NO4S/c1-3-4-7-15(9-11(12,13)14)20(17,18)8-5-6-10(16)19-2/h3-9H2,1-2H3
InChIKeyXHPGZLUYOYVVEJ-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.93
Rot. Bonds9

About methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (PubChem CID 61460174) has the molecular formula C11H20F3NO4S and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
PubChem CID61460174
Molecular FormulaC11H20F3NO4S
Molecular Weight319.35 g/mol
Exact Mass319.11
IUPAC Namemethyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C11H20F3NO4S/c1-3-4-7-15(9-11(12,13)14)20(17,18)8-5-6-10(16)19-2/h3-9H2,1-2H3
InChIKeyXHPGZLUYOYVVEJ-UHFFFAOYSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

C4F9SO2N(C3H7)CH2CH2CH2Cooch3
CID 131726673
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
CID 155610379
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876266
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
Methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 54952486
Methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011178
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60951440
3-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951576
2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (CID 61460174) is methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is CCCCN(CC(F)(F)F)S(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The InChIKey is XHPGZLUYOYVVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4S/c1-3-4-7-15(9-11(12,13)14)20(17,18)8-5-6-10(16)19-2/h3-9H2,1-2H3.
What are the key properties of methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate has a molecular weight of 319.35 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).