4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid

C7H11F3O4S — CID 57055231

IUPAC4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
SMILESCC(C)CC(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-4(2)3-5(6(11)12)15(13,14)7(8,9)10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyCUSSTVQJXLYNGX-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.42
Rot. Bonds4

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

4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid (PubChem CID 57055231) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
PubChem CID57055231
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
SMILESCC(C)CC(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-4(2)3-5(6(11)12)15(13,14)7(8,9)10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyCUSSTVQJXLYNGX-UHFFFAOYSA-N
XLogP1.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Cyclopropyl-2-methanesulfonylaceticacid
CID 65699688
rac-(1R,2R)-2-(methanesulfonylmethyl)cyclopropane-1-carboxylic acid
CID 165694057
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
(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
CID 21341070
4-Methyl-2-trifluoromethanesulfonylmethyl-pentanoic acid methyl ester
CID 23573232
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
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
2-(3,3-Difluoropropylsulfonyl)pentanoic acid
CID 87340384
3,3,3-Trifluoropropylsulfonyl 4-methylpentanoate
CID 87341069

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid (CID 57055231) is 4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid is CC(C)CC(C(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid?
The InChIKey is CUSSTVQJXLYNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-4(2)3-5(6(11)12)15(13,14)7(8,9)10/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid?
4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid has a molecular weight of 248.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethylsulfonyl)pentanoic acid is sourced from PubChem (CID 57055231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).