4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid

C13H15NO5S2 — CID 78979783

IUPAC4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C13H15NO5S2/c1-9(15)10-2-4-11(5-3-10)21(18,19)14-6-7-20-8-12(14)13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)
InChIKeyWOXKCYVVSJSPLS-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.08
Rot. Bonds4

About 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid

4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 78979783) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
PubChem CID78979783
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Name4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C13H15NO5S2/c1-9(15)10-2-4-11(5-3-10)21(18,19)14-6-7-20-8-12(14)13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)
InChIKeyWOXKCYVVSJSPLS-UHFFFAOYSA-N
XLogP1.08
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979824
4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979746
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
4-(2-fluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 56999526
4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980391
3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43172981
4-(2,3-dichlorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980477
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361529
(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 71419679
4-(4-chloro-2-fluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980358

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid (CID 78979783) is 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid is CC(=O)c1ccc(S(=O)(=O)N2CCSCC2C(=O)O)cc1.
What is the InChIKey of 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is WOXKCYVVSJSPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-9(15)10-2-4-11(5-3-10)21(18,19)14-6-7-20-8-12(14)13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17).
What are the key properties of 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).