(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid

C12H15NO4S2 — CID 69415969

IUPAC(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO4S2/c1-9-2-4-10(5-3-9)19(16,17)13-6-7-18-8-11(13)12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeySXDPPADZILPFLK-NSHDSACASA-N
MW301.39 g/mol
LogP1.19
Rot. Bonds3

About (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid

(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 69415969) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
PubChem CID69415969
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO4S2/c1-9-2-4-10(5-3-9)19(16,17)13-6-7-18-8-11(13)12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeySXDPPADZILPFLK-NSHDSACASA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid (CID 69415969) is (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)O)cc1.
What is the InChIKey of (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is SXDPPADZILPFLK-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-9-2-4-10(5-3-9)19(16,17)13-6-7-18-8-11(13)12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 69415969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).