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

C10H18F3NO4S — CID 61460345

IUPACmethyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C10H18F3NO4S/c1-8(2)14(7-10(11,12)13)19(16,17)6-4-5-9(15)18-3/h8H,4-7H2,1-3H3
InChIKeyWQMZYSFVCNHBKG-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.54
Rot. Bonds7

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

methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (PubChem CID 61460345) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
PubChem CID61460345
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Namemethyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C10H18F3NO4S/c1-8(2)14(7-10(11,12)13)19(16,17)6-4-5-9(15)18-3/h8H,4-7H2,1-3H3
InChIKeyWQMZYSFVCNHBKG-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876267
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
3-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951175
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60951738
4-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60952152
4-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60952310
2-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61457800
Methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460174
Methyl 4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460175

Frequently Asked Questions

What is the IUPAC name of methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (CID 61460345) is methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(CC(F)(F)F)C(C)C.
What is the InChIKey of methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The InChIKey is WQMZYSFVCNHBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-8(2)14(7-10(11,12)13)19(16,17)6-4-5-9(15)18-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate has a molecular weight of 305.32 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).