2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid

C7H11F3O4S — CID 59253155

IUPAC2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-6(2,5(11)12)15(13,14)4-3-7(8,9)10/h3-4H2,1-2H3,(H,11,12)
InChIKeyNQYUMXZGDINRHJ-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.22
Rot. Bonds4

About 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid

2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid (PubChem CID 59253155) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid
PubChem CID59253155
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-6(2,5(11)12)15(13,14)4-3-7(8,9)10/h3-4H2,1-2H3,(H,11,12)
InChIKeyNQYUMXZGDINRHJ-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid (CID 59253155) is 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid is CC(C)(C(=O)O)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
The InChIKey is NQYUMXZGDINRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-6(2,5(11)12)15(13,14)4-3-7(8,9)10/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid has a molecular weight of 248.22 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoic acid is sourced from PubChem (CID 59253155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).