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

C7H11F3O4S — CID 21341070

IUPAC(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
SMILESCC(C)(C)[C@@H](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)/t4-/m1/s1
InChIKeyMUJKJDBUZMCIOP-SCSAIBSYSA-N
MW248.22 g/mol
LogP1.42
Rot. Bonds2

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

(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid (PubChem CID 21341070) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
PubChem CID21341070
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
SMILESCC(C)(C)[C@@H](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)/t4-/m1/s1
InChIKeyMUJKJDBUZMCIOP-SCSAIBSYSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid (CID 21341070) is (2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid is CC(C)(C)[C@@H](C(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid?
The InChIKey is MUJKJDBUZMCIOP-SCSAIBSYSA-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)/t4-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid?
(2S)-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 (2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid is sourced from PubChem (CID 21341070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).