methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate

C13H23FO4S — CID 70881665

IUPACmethyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)C(C)(C)CF)CCCCC1
InChIInChI=1S/C13H23FO4S/c1-12(2,9-14)19(16,17)10-13(11(15)18-3)7-5-4-6-8-13/h4-10H2,1-3H3
InChIKeyIYXMDLYTEQYTHG-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.27
Rot. Bonds5

About methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate

methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate (PubChem CID 70881665) has the molecular formula C13H23FO4S and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
PubChem CID70881665
Molecular FormulaC13H23FO4S
Molecular Weight294.39 g/mol
Exact Mass294.13
IUPAC Namemethyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)C(C)(C)CF)CCCCC1
InChIInChI=1S/C13H23FO4S/c1-12(2,9-14)19(16,17)10-13(11(15)18-3)7-5-4-6-8-13/h4-10H2,1-3H3
InChIKeyIYXMDLYTEQYTHG-UHFFFAOYSA-N
XLogP2.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 57593111
Methyl 5,5,6,6,7,7,7-heptafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)heptanoate
CID 57788380
1-(Tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814866
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 58815103
Methyl 2-(4-oxocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 59378263
Methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 59378319
Methyl 6,6-dimethyl-5-trifluoromethyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 59378450
Methyl 4-[3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59868075
Methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 67250583
Methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 87549159
Methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
CID 89380494
Methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 117754912

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate (CID 70881665) is methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate is COC(=O)C1(CS(=O)(=O)C(C)(C)CF)CCCCC1.
What is the InChIKey of methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate?
The InChIKey is IYXMDLYTEQYTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO4S/c1-12(2,9-14)19(16,17)10-13(11(15)18-3)7-5-4-6-8-13/h4-10H2,1-3H3.
What are the key properties of methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate?
methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70881665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).