3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid

C12H14FNO4S2 — CID 66384223

IUPAC3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
SMILESCS(=O)(=O)C1CSCCN1c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H14FNO4S2/c1-20(17,18)10-7-19-6-5-14(10)11-8(12(15)16)3-2-4-9(11)13/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeyPXEXIJWSFKUYRG-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.45
Rot. Bonds3

About 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid

3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid (PubChem CID 66384223) has the molecular formula C12H14FNO4S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
PubChem CID66384223
Molecular FormulaC12H14FNO4S2
Molecular Weight319.38 g/mol
Exact Mass319.03
IUPAC Name3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
SMILESCS(=O)(=O)C1CSCCN1c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H14FNO4S2/c1-20(17,18)10-7-19-6-5-14(10)11-8(12(15)16)3-2-4-9(11)13/h2-4,10H,5-7H2,1H3,(H,15,16)
InChIKeyPXEXIJWSFKUYRG-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde
CID 114067141
(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66382642
(1S)-1-[2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66383947
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid
CID 105382451
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 107108390
2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66377379
4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine
CID 66383475
5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)pyridine-4-carboxylic acid
CID 114919770
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 77135830
1-[3,5-difluoro-4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 66383964

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid?
The IUPAC name of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid (CID 66384223) is 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid?
The canonical SMILES for 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid is CS(=O)(=O)C1CSCCN1c1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid?
The InChIKey is PXEXIJWSFKUYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S2/c1-20(17,18)10-7-19-6-5-14(10)11-8(12(15)16)3-2-4-9(11)13/h2-4,10H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid?
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid is sourced from PubChem (CID 66384223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).