3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid

C7H11F3O4S — CID 18374666

IUPAC3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
SMILESCCC(C)C(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-3-4(2)5(6(11)12)15(13,14)7(8,9)10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyUDSUEQQFMNOHEP-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.42
Rot. Bonds4

About 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid

3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid (PubChem CID 18374666) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
PubChem CID18374666
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid
SMILESCCC(C)C(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-3-4(2)5(6(11)12)15(13,14)7(8,9)10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyUDSUEQQFMNOHEP-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

Analyze 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Cyclopropyl-2-methanesulfonylaceticacid
CID 65699688
rac-(1R,2R)-2-(methanesulfonylmethyl)cyclopropane-1-carboxylic acid
CID 165694057
(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-(trifluoromethylsulfonyl)pentanoic acid
CID 57055231
2-(3,3-Difluoropropylsulfonyl)pentanoic acid
CID 87340384
3-Methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341195
2-(3,3-Difluoropropylsulfonyl)-3-methylbutanoic acid
CID 87341347
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
2-(3-Fluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341664
2-(3,3,3-Trifluoropropylsulfonyl)pentanoic acid
CID 87342340

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid?
The IUPAC name of 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid (CID 18374666) is 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid?
The canonical SMILES for 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid is CCC(C)C(C(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid?
The InChIKey is UDSUEQQFMNOHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-3-4(2)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 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid?
3-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 3-methyl-2-(trifluoromethylsulfonyl)pentanoic acid is sourced from PubChem (CID 18374666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).