4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

C13H16FNO4S2 — CID 22644744

IUPAC4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(F)cc2)C1C(=O)O
InChIInChI=1S/C13H16FNO4S2/c1-13(2)11(12(16)17)15(7-8-20-13)21(18,19)10-5-3-9(14)4-6-10/h3-6,11H,7-8H2,1-2H3,(H,16,17)
InChIKeyDLXHOUHKXMVGKN-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.79
Rot. Bonds3

About 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (PubChem CID 22644744) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
PubChem CID22644744
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(F)cc2)C1C(=O)O
InChIInChI=1S/C13H16FNO4S2/c1-13(2)11(12(16)17)15(7-8-20-13)21(18,19)10-5-3-9(14)4-6-10/h3-6,11H,7-8H2,1-2H3,(H,16,17)
InChIKeyDLXHOUHKXMVGKN-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (CID 22644744) is 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(F)cc2)C1C(=O)O.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The InChIKey is DLXHOUHKXMVGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-13(2)11(12(16)17)15(7-8-20-13)21(18,19)10-5-3-9(14)4-6-10/h3-6,11H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 22644744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).