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

C7H11F3O4S — CID 87203229

IUPAC2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-2-5(6(11)12)15(13,14)4-3-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyIBBKUYJNIGUOCZ-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.22
Rot. Bonds5

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

2-(3,3,3-trifluoropropylsulfonyl)butanoic acid (PubChem CID 87203229) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
PubChem CID87203229
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-2-5(6(11)12)15(13,14)4-3-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyIBBKUYJNIGUOCZ-UHFFFAOYSA-N
XLogP1.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

3-(Butylsulphonyl)-propanoic acid
CID 4290313
3-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)propanoic acid
CID 86040710
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506
4-Methanesulfonylbutanoic acid
CID 17866982
3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
4-(Ethylsulfonyl)butanoic acid
CID 43444434
2-(3,3,3-Trifluoropropanesulfonyl)acetic acid
CID 57425798
3-(Propylsulfonyl)propanoic Acid
CID 24711440
FT-sulfone; C6H9F3O4S
CID 64555244
4-Trifluoromethanesulfonylbutanoic acid
CID 165996881
2:2 Fluorotelomersulfonyl propanoic acid
CID 163324026
(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
CID 21341070

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)butanoic acid (CID 87203229) is 2-(3,3,3-trifluoropropylsulfonyl)butanoic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
The InChIKey is IBBKUYJNIGUOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-2-5(6(11)12)15(13,14)4-3-7(8,9)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(3,3,3-trifluoropropylsulfonyl)butanoic acid?
2-(3,3,3-trifluoropropylsulfonyl)butanoic acid has a molecular weight of 248.22 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfonyl)butanoic acid is sourced from PubChem (CID 87203229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).