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

C5H7F3O4S — CID 57425798

IUPAC2-(3,3,3-trifluoropropylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H7F3O4S/c6-5(7,8)1-2-13(11,12)3-4(9)10/h1-3H2,(H,9,10)
InChIKeyYCUDMGCIPAJPAG-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.44
Rot. Bonds4

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

2-(3,3,3-trifluoropropylsulfonyl)acetic acid (PubChem CID 57425798) has the molecular formula C5H7F3O4S and a molecular weight of 220.17 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfonyl)acetic acid
PubChem CID57425798
Molecular FormulaC5H7F3O4S
Molecular Weight220.17 g/mol
Exact Mass220.00
IUPAC Name2-(3,3,3-trifluoropropylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C5H7F3O4S/c6-5(7,8)1-2-13(11,12)3-4(9)10/h1-3H2,(H,9,10)
InChIKeyYCUDMGCIPAJPAG-UHFFFAOYSA-N
XLogP0.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Trifluoromethanesulfonylacetic acid
CID 12590817
2-(2,2,2-Trifluoroethanesulfinyl)acetic acid
CID 20574023
2-(2,2,2-Trifluoroethanesulfonyl)acetic acid
CID 20574043
3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
FT-sulfone; C6H9F3O4S
CID 64555244
2-(2,2-Difluoroethanesulfonyl)acetic acid
CID 60921768
4-Trifluoromethanesulfonylbutanoic acid
CID 165996881
2:2 Fluorotelomersulfonyl propanoic acid
CID 163324026
2-(1,2,2-Trifluoroethylsulfonyl)acetic acid
CID 20368666
2-(1,2,2-Trifluoroethylsulfinyl)acetic acid
CID 20368670
2-(Trifluoromethylsulfonyl)propanoic acid
CID 43625013
Methyl 2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 57425720

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)acetic acid?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)acetic acid (CID 57425798) is 2-(3,3,3-trifluoropropylsulfonyl)acetic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfonyl)acetic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfonyl)acetic acid?
The InChIKey is YCUDMGCIPAJPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4S/c6-5(7,8)1-2-13(11,12)3-4(9)10/h1-3H2,(H,9,10).
What are the key properties of 2-(3,3,3-trifluoropropylsulfonyl)acetic acid?
2-(3,3,3-trifluoropropylsulfonyl)acetic acid has a molecular weight of 220.17 g/mol, XLogP of 0.44, 4 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)acetic acid is sourced from PubChem (CID 57425798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).