methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

C12H22F3NO4S — CID 61460433

IUPACmethyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C12H22F3NO4S/c1-4-10(5-2)16(9-12(13,14)15)21(18,19)8-6-7-11(17)20-3/h10H,4-9H2,1-3H3
InChIKeyZZWGSUNNCMSHOZ-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.32
Rot. Bonds9

About methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (PubChem CID 61460433) has the molecular formula C12H22F3NO4S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
PubChem CID61460433
Molecular FormulaC12H22F3NO4S
Molecular Weight333.37 g/mol
Exact Mass333.12
IUPAC Namemethyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C12H22F3NO4S/c1-4-10(5-2)16(9-12(13,14)15)21(18,19)8-6-7-11(17)20-3/h10H,4-9H2,1-3H3
InChIKeyZZWGSUNNCMSHOZ-UHFFFAOYSA-N
XLogP2.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.32
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
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
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
2-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60952168
4-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60952310
3-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60952311
2-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61457946
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-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (CID 61460433) is methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is CCC(CC)N(CC(F)(F)F)S(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The InChIKey is ZZWGSUNNCMSHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO4S/c1-4-10(5-2)16(9-12(13,14)15)21(18,19)8-6-7-11(17)20-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate has a molecular weight of 333.37 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).