methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate

C9H16F3NO4S — CID 104854823

IUPACmethyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC(C)CC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-7(6-9(10,11)12)13-18(15,16)5-3-4-8(14)17-2/h7,13H,3-6H2,1-2H3
InChIKeyANMSCLXJOSFZAX-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.20
Rot. Bonds7

About methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate

methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate (PubChem CID 104854823) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate
PubChem CID104854823
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Namemethyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC(C)CC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-7(6-9(10,11)12)13-18(15,16)5-3-4-8(14)17-2/h7,13H,3-6H2,1-2H3
InChIKeyANMSCLXJOSFZAX-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]butanoate
CID 55259913
Methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
Methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460345
Methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
CID 63226126
Methyl 4-(4,4,4-trifluorobutylsulfamoyl)butanoate
CID 79041082
Methyl 4-(2,2-difluoroethylsulfamoyl)butanoate
CID 79091133
Ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
CID 82902090
Methyl 3-methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanoate
CID 83057937
Ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83057938
Methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83059111
Methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83059284
Ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83059285

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate (CID 104854823) is methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)NC(C)CC(F)(F)F.
What is the InChIKey of methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate?
The InChIKey is ANMSCLXJOSFZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-7(6-9(10,11)12)13-18(15,16)5-3-4-8(14)17-2/h7,13H,3-6H2,1-2H3.
What are the key properties of methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate?
methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate has a molecular weight of 291.29 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate is sourced from PubChem (CID 104854823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).