[2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate

C9H14F3NO4S — CID 20773594

IUPAC[2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(CC1(S(N)(=O)=O)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-7(2,17-6(14)9(10,11)12)5-8(3-4-8)18(13,15)16/h3-5H2,1-2H3,(H2,13,15,16)
InChIKeyFSCHEBDEPCKDNL-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.08
Rot. Bonds4

About [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate

[2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 20773594) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 g/mol. Its IUPAC name is [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID20773594
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Name[2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(CC1(S(N)(=O)=O)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-7(2,17-6(14)9(10,11)12)5-8(3-4-8)18(13,15)16/h3-5H2,1-2H3,(H2,13,15,16)
InChIKeyFSCHEBDEPCKDNL-UHFFFAOYSA-N
XLogP1.08
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
CID 149076499
methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate
CID 172762132
tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate
CID 146441914
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
CID 87235153
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate
CID 12871431
(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate
CID 175353458
[1-[4-(aminomethyl)oxan-4-yl]-2-methylpropan-2-yl] acetate
CID 142374845
tert-butylcarbamic acid;1-(cyclobutylmethyl)cyclopropane-1-sulfonamide
CID 69264776
(2,2-difluoro-2-methylsulfonylethyl) 2,2-dimethylpropanoate
CID 143779600
2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate
CID 11830027

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate (CID 20773594) is [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate is CC(C)(CC1(S(N)(=O)=O)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is FSCHEBDEPCKDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-7(2,17-6(14)9(10,11)12)5-8(3-4-8)18(13,15)16/h3-5H2,1-2H3,(H2,13,15,16).
What are the key properties of [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate?
[2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 289.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(1-sulfamoylcyclopropyl)propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20773594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).