(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid

C11H11F2NO4S2 — CID 71419679

IUPAC(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO4S2/c12-7-1-2-10(8(13)5-7)20(17,18)14-3-4-19-6-9(14)11(15)16/h1-2,5,9H,3-4,6H2,(H,15,16)/t9-/m0/s1
InChIKeyMGWGJCMYWDPMLJ-VIFPVBQESA-N
MW323.34 g/mol
LogP1.16
Rot. Bonds3

About (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid

(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 71419679) has the molecular formula C11H11F2NO4S2 and a molecular weight of 323.34 g/mol. Its IUPAC name is (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
PubChem CID71419679
Molecular FormulaC11H11F2NO4S2
Molecular Weight323.34 g/mol
Exact Mass323.01
IUPAC Name(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO4S2/c12-7-1-2-10(8(13)5-7)20(17,18)14-3-4-19-6-9(14)11(15)16/h1-2,5,9H,3-4,6H2,(H,15,16)/t9-/m0/s1
InChIKeyMGWGJCMYWDPMLJ-VIFPVBQESA-N
XLogP1.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-2-fluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980358
4-(2-fluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 56999526
(4R)-3-(2-bromo-4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61142205
1-(2,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43089772
4-(2,3-dichlorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980477
4-(2-fluorophenyl)sulfonylthiomorpholine-3-carboxamide
CID 75443822
3-(2,4-difluorophenyl)sulfonyl-2-methyl-1,3-thiazolidine
CID 122331633
4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980391
3-(2-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 24705125
2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443121
1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742376
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid (CID 71419679) is (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid is O=C(O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is MGWGJCMYWDPMLJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11F2NO4S2/c12-7-1-2-10(8(13)5-7)20(17,18)14-3-4-19-6-9(14)11(15)16/h1-2,5,9H,3-4,6H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid?
(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 71419679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).