2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid

C8H14FNO4S — CID 130490645

IUPAC2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid
SMILESCS(=O)(=O)N1CCC(C(F)C(=O)O)CC1
InChIInChI=1S/C8H14FNO4S/c1-15(13,14)10-4-2-6(3-5-10)7(9)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyMCBHWFUQQTWLGJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.08
Rot. Bonds3

About 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid

2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid (PubChem CID 130490645) has the molecular formula C8H14FNO4S and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid
PubChem CID130490645
Molecular FormulaC8H14FNO4S
Molecular Weight239.27 g/mol
Exact Mass239.06
IUPAC Name2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid
SMILESCS(=O)(=O)N1CCC(C(F)C(=O)O)CC1
InChIInChI=1S/C8H14FNO4S/c1-15(13,14)10-4-2-6(3-5-10)7(9)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyMCBHWFUQQTWLGJ-UHFFFAOYSA-N
XLogP0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylsulfonylpiperidin-4-yl)ethanamine
CID 63596040
methyl 2-amino-2-(1-methylsulfonylpiperidin-4-yl)acetate
CID 130277693
2-(4-ethylcyclohexyl)-2-fluoroacetic acid
CID 81358265
N,N-dimethyl-4-propan-2-ylpiperidine-1-sulfonamide;ethane;1-methylsulfonyl-4-propan-2-ylpiperidine
CID 170610918
2-fluoro-2-(1-phenylpiperidin-4-yl)acetic acid
CID 106820681
1-[(1-methylsulfonylpiperidin-4-yl)amino]butan-2-ol
CID 60887095
1-methylsulfonylpiperidine-4-thiol
CID 130490648
1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid
CID 86692779
ethene;(3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine
CID 155736359
2,2-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
CID 118217451
2-(1-methylsulfonylpiperidin-4-yl)guanidine
CID 67053473
2-chloro-1-(1-methylsulfonylpiperidin-4-yl)ethanone
CID 82044409

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid (CID 130490645) is 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid is CS(=O)(=O)N1CCC(C(F)C(=O)O)CC1.
What is the InChIKey of 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid?
The InChIKey is MCBHWFUQQTWLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO4S/c1-15(13,14)10-4-2-6(3-5-10)7(9)8(11)12/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid?
2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(1-methylsulfonylpiperidin-4-yl)acetic acid is sourced from PubChem (CID 130490645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).