3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid

C7H11F3O4S — CID 18374701

IUPAC3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-6(2,3)4(5(11)12)15(13,14)7(8,9)10/h4H,1-3H3,(H,11,12)
InChIKeyMUJKJDBUZMCIOP-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.42
Rot. Bonds2

About 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid

3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid (PubChem CID 18374701) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
PubChem CID18374701
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-6(2,3)4(5(11)12)15(13,14)7(8,9)10/h4H,1-3H3,(H,11,12)
InChIKeyMUJKJDBUZMCIOP-UHFFFAOYSA-N
XLogP1.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

4-Methanesulfonyl-2,2-dimethylbutanoic acid
CID 62740238
4-Trifluoromethanesulfonylbutanoic acid
CID 165996881
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-(trifluoromethylsulfonyl)pentanoic acid
CID 57055231
2-Methyl-2-(3,3,3-trifluoro-propane-1-sulfonyl)-propionic acid
CID 59253155
2-Methyl-2-(4,4,4-trifluorobutane-1-sulfonyl)-propionic acid
CID 59253161
2-(3,3,3-Trifluoropropylsulfonyl)propanoic acid
CID 64555243
2-(3,3-Difluoropropylsulfonyl)propanoic acid
CID 84681631
2,2-Dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 87112801

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid (CID 18374701) is 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid is CC(C)(C)C(C(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid?
The InChIKey is MUJKJDBUZMCIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-6(2,3)4(5(11)12)15(13,14)7(8,9)10/h4H,1-3H3,(H,11,12).
What are the key properties of 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid?
3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid has a molecular weight of 248.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid is sourced from PubChem (CID 18374701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).