(2S)-2-(trifluoromethylsulfonyl)propanoic acid

C4H5F3O4S — CID 93251218

IUPAC(2S)-2-(trifluoromethylsulfonyl)propanoic acid
SMILESC[C@@H](C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-2(3(8)9)12(10,11)4(5,6)7/h2H,1H3,(H,8,9)/t2-/m0/s1
InChIKeyNSRFPADYXWQOSS-REOHCLBHSA-N
MW206.14 g/mol
LogP0.39
Rot. Bonds2

About (2S)-2-(trifluoromethylsulfonyl)propanoic acid

(2S)-2-(trifluoromethylsulfonyl)propanoic acid (PubChem CID 93251218) has the molecular formula C4H5F3O4S and a molecular weight of 206.14 g/mol. Its IUPAC name is (2S)-2-(trifluoromethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(trifluoromethylsulfonyl)propanoic acid
PubChem CID93251218
Molecular FormulaC4H5F3O4S
Molecular Weight206.14 g/mol
Exact Mass205.99
IUPAC Name(2S)-2-(trifluoromethylsulfonyl)propanoic acid
SMILESC[C@@H](C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-2(3(8)9)12(10,11)4(5,6)7/h2H,1H3,(H,8,9)/t2-/m0/s1
InChIKeyNSRFPADYXWQOSS-REOHCLBHSA-N
XLogP0.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Methylsulfonyl)propanoic acid
CID 120308
2-(Propane-2-sulfonyl)propanoic acid
CID 24692632
2-(Methylsulfonyl)propanoic acid
CID 19085957
2-(2,2,2-Trifluoroethanesulfonyl)acetic acid
CID 20574043
3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
2-(3,3,3-Trifluoropropanesulfonyl)acetic acid
CID 57425798
FT-sulfone; C6H9F3O4S
CID 64555244
2-(2,2-Difluoroethanesulfonyl)acetic acid
CID 60921768
1,1-Dioxo-3-(trifluoromethyl)-1lambda6-thietane-3-carboxylic acid
CID 105471915
4-Trifluoromethanesulfonylbutanoic acid
CID 165996881
2:2 Fluorotelomersulfonyl propanoic acid
CID 163324026
2,2,3,3-Tetrafluoro-3-methylsulfonylpropanoic acid
CID 13581308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trifluoromethylsulfonyl)propanoic acid?
The IUPAC name of (2S)-2-(trifluoromethylsulfonyl)propanoic acid (CID 93251218) is (2S)-2-(trifluoromethylsulfonyl)propanoic acid.
What is the SMILES notation for (2S)-2-(trifluoromethylsulfonyl)propanoic acid?
The canonical SMILES for (2S)-2-(trifluoromethylsulfonyl)propanoic acid is C[C@@H](C(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-(trifluoromethylsulfonyl)propanoic acid?
The InChIKey is NSRFPADYXWQOSS-REOHCLBHSA-N. The full InChI is InChI=1S/C4H5F3O4S/c1-2(3(8)9)12(10,11)4(5,6)7/h2H,1H3,(H,8,9)/t2-/m0/s1.
What are the key properties of (2S)-2-(trifluoromethylsulfonyl)propanoic acid?
(2S)-2-(trifluoromethylsulfonyl)propanoic acid has a molecular weight of 206.14 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trifluoromethylsulfonyl)propanoic acid is sourced from PubChem (CID 93251218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).