methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate

C9H15F3O4S — CID 23573232

IUPACmethyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate
SMILESCOC(=O)C(CC(C)C)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-6(2)4-7(8(13)16-3)5-17(14,15)9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyDPGXZYZJMLUGTA-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.76
Rot. Bonds5

About methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate

methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate (PubChem CID 23573232) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate
PubChem CID23573232
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Namemethyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate
SMILESCOC(=O)C(CC(C)C)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-6(2)4-7(8(13)16-3)5-17(14,15)9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyDPGXZYZJMLUGTA-UHFFFAOYSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 57055231
Methyl 5,5,5-trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanoate
CID 57425796
Methyl 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)-2-methylhexanoate
CID 57788366
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoate
CID 57788368
Methyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanoate
CID 57788374
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788395
Methyl 6,6,6-trifluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788430
Methyl 6,6,6-trifluoro-5-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 59378434
Methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate
CID 86760080
3,3,3-Trifluoropropylsulfinyl 4-methylpentanoate
CID 87340451
3,3,3-Trifluoropropylsulfonyl 4-methylpentanoate
CID 87341069
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate (CID 23573232) is methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate is COC(=O)C(CC(C)C)CS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate?
The InChIKey is DPGXZYZJMLUGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-6(2)4-7(8(13)16-3)5-17(14,15)9(10,11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate?
methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate has a molecular weight of 276.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoate is sourced from PubChem (CID 23573232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).