3-(difluoromethylsulfinyl)propanoic acid

C4H6F2O3S — CID 60982980

IUPAC3-(difluoromethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)C(F)F
InChIInChI=1S/C4H6F2O3S/c5-4(6)10(9)2-1-3(7)8/h4H,1-2H2,(H,7,8)
InChIKeyJTEHQZJAEOADFM-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.43
Rot. Bonds4

About 3-(difluoromethylsulfinyl)propanoic acid

3-(difluoromethylsulfinyl)propanoic acid (PubChem CID 60982980) has the molecular formula C4H6F2O3S and a molecular weight of 172.15 g/mol. Its IUPAC name is 3-(difluoromethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(difluoromethylsulfinyl)propanoic acid
PubChem CID60982980
Molecular FormulaC4H6F2O3S
Molecular Weight172.15 g/mol
Exact Mass172.00
IUPAC Name3-(difluoromethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)C(F)F
InChIInChI=1S/C4H6F2O3S/c5-4(6)10(9)2-1-3(7)8/h4H,1-2H2,(H,7,8)
InChIKeyJTEHQZJAEOADFM-UHFFFAOYSA-N
XLogP0.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

butanedioic acid;fluoroform
CID 159416748
3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 55029169
3-acetylsulfinylpropanoic acid
CID 57083850
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
3-(6,6-dimethylheptylsulfinyl)propanoic acid
CID 54117149
3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid
CID 60981905
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642
3-(1-nitrotetradecylsulfinyl)propanoic acid
CID 52914716
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfinyl)propanoic acid
CID 163324198
butanedioic acid;difluoromethane
CID 159584710
4-amino-4-fluorobutanoic acid
CID 20508342
4,5,5-trifluorohexanoic acid
CID 174703324

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfinyl)propanoic acid?
The IUPAC name of 3-(difluoromethylsulfinyl)propanoic acid (CID 60982980) is 3-(difluoromethylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(difluoromethylsulfinyl)propanoic acid?
The canonical SMILES for 3-(difluoromethylsulfinyl)propanoic acid is O=C(O)CCS(=O)C(F)F.
What is the InChIKey of 3-(difluoromethylsulfinyl)propanoic acid?
The InChIKey is JTEHQZJAEOADFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O3S/c5-4(6)10(9)2-1-3(7)8/h4H,1-2H2,(H,7,8).
What are the key properties of 3-(difluoromethylsulfinyl)propanoic acid?
3-(difluoromethylsulfinyl)propanoic acid has a molecular weight of 172.15 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfinyl)propanoic acid is sourced from PubChem (CID 60982980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).