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

C9H16F3NO4S — CID 55011712

IUPACmethyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCCN(CC(F)(F)F)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C9H16F3NO4S/c1-3-13(7-9(10,11)12)18(15,16)6-4-5-8(14)17-2/h3-7H2,1-2H3
InChIKeyTYYKSFFKDMFDCR-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.15
Rot. Bonds7

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

methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (PubChem CID 55011712) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
PubChem CID55011712
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Namemethyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCCN(CC(F)(F)F)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C9H16F3NO4S/c1-3-13(7-9(10,11)12)18(15,16)6-4-5-8(14)17-2/h3-7H2,1-2H3
InChIKeyTYYKSFFKDMFDCR-UHFFFAOYSA-N
XLogP1.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (CID 55011712) is methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is CCN(CC(F)(F)F)S(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The InChIKey is TYYKSFFKDMFDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-3-13(7-9(10,11)12)18(15,16)6-4-5-8(14)17-2/h3-7H2,1-2H3.
What are the key properties of methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate has a molecular weight of 291.29 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is sourced from PubChem (CID 55011712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).