4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid

C8H13F3O4S — CID 22144022

IUPAC4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid
SMILESCC(C)CC(CS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3O4S/c1-5(2)3-6(7(12)13)4-16(14,15)8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyYNHZBBCWWUVBPZ-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.67
Rot. Bonds5

About 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid

4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid (PubChem CID 22144022) has the molecular formula C8H13F3O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid
PubChem CID22144022
Molecular FormulaC8H13F3O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Name4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid
SMILESCC(C)CC(CS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3O4S/c1-5(2)3-6(7(12)13)4-16(14,15)8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyYNHZBBCWWUVBPZ-UHFFFAOYSA-N
XLogP1.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 18374666
(2S,3R)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341066
(2S,3S)-3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 21341067
4-Methyl-2-trifluoromethanesulfonylmethyl-pentanoic acid methyl ester
CID 23573232
4-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 57055231
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
Methyl 2,4-dimethyl-2-(trifluoromethylsulfonyl)pentanoate
CID 86760080
2-(3-Fluoropropylsulfonyl)pentanoic acid
CID 87339949
2-(3-Fluoropropylsulfinyl)-4-methylpentanoic acid
CID 87340170

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid (CID 22144022) is 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid is CC(C)CC(CS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid?
The InChIKey is YNHZBBCWWUVBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S/c1-5(2)3-6(7(12)13)4-16(14,15)8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid?
4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid has a molecular weight of 262.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethylsulfonylmethyl)pentanoic acid is sourced from PubChem (CID 22144022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).