3-(fluoromethylsulfonyl)propanoic acid

C4H7FO4S — CID 84653674

IUPAC3-(fluoromethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CF
InChIInChI=1S/C4H7FO4S/c5-3-10(8,9)2-1-4(6)7/h1-3H2,(H,6,7)
InChIKeySHNUXYCVQAPMNO-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.20
Rot. Bonds4

About 3-(fluoromethylsulfonyl)propanoic acid

3-(fluoromethylsulfonyl)propanoic acid (PubChem CID 84653674) has the molecular formula C4H7FO4S and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-(fluoromethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(fluoromethylsulfonyl)propanoic acid
PubChem CID84653674
Molecular FormulaC4H7FO4S
Molecular Weight170.16 g/mol
Exact Mass170.00
IUPAC Name3-(fluoromethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CF
InChIInChI=1S/C4H7FO4S/c5-3-10(8,9)2-1-4(6)7/h1-3H2,(H,6,7)
InChIKeySHNUXYCVQAPMNO-UHFFFAOYSA-N
XLogP-0.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3'-Sulfonylbis(propanoic acid)
CID 80512
3-(Butylsulphonyl)-propanoic acid
CID 4290313
3-(Methylsulfonyl)propanoic acid
CID 120308
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
3-(Ethenesulfonyl)propanoic acid
CID 13931129
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506
4-Methanesulfonylbutanoic acid
CID 17866982
2-(Methylsulfonyl)propanoic acid
CID 19085957
3-Methanesulfonyl-2-methylpropanoic acid
CID 22142344
3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
1,1-Dioxo-1lambda6-thietane-3-carboxylic acid
CID 24864054
2-(3,3,3-Trifluoropropanesulfonyl)acetic acid
CID 57425798

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethylsulfonyl)propanoic acid?
The IUPAC name of 3-(fluoromethylsulfonyl)propanoic acid (CID 84653674) is 3-(fluoromethylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(fluoromethylsulfonyl)propanoic acid?
The canonical SMILES for 3-(fluoromethylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CF.
What is the InChIKey of 3-(fluoromethylsulfonyl)propanoic acid?
The InChIKey is SHNUXYCVQAPMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO4S/c5-3-10(8,9)2-1-4(6)7/h1-3H2,(H,6,7).
What are the key properties of 3-(fluoromethylsulfonyl)propanoic acid?
3-(fluoromethylsulfonyl)propanoic acid has a molecular weight of 170.16 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethylsulfonyl)propanoic acid is sourced from PubChem (CID 84653674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).