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

C8H13F3O4S — CID 87341195

IUPAC3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-5(2)6(7(12)13)16(14,15)4-3-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyJGHDKYGUMBMYDZ-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.46
Rot. Bonds5

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

3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid (PubChem CID 87341195) has the molecular formula C8H13F3O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is 3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
PubChem CID87341195
Molecular FormulaC8H13F3O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Name3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-5(2)6(7(12)13)16(14,15)4-3-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyJGHDKYGUMBMYDZ-UHFFFAOYSA-N
XLogP1.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
The IUPAC name of 3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid (CID 87341195) is 3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
The InChIKey is JGHDKYGUMBMYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S/c1-5(2)6(7(12)13)16(14,15)4-3-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid has a molecular weight of 262.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid is sourced from PubChem (CID 87341195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).