4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid

C12H15NO4S2 — CID 655789

IUPAC4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H15NO4S2/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyKYLQDDLCKBATST-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.43
Rot. Bonds3

About 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid

4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 655789) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID655789
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H15NO4S2/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyKYLQDDLCKBATST-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((Diethylamino)sulfonyl)benzoic acid
CID 14604
3-[(4-Methylpiperazin-1-yl)sulfonyl]benzoic acid
CID 1081456
4-Methyl-3-(morpholine-4-sulfonyl)benzoic acid
CID 767897
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
3-(Morpholine-4-sulfonyl)benzoic acid
CID 257476
4-(Thiomorpholin-4-ylsulfonyl)benzoic acid
CID 6462275
3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624
2-Fluoro-5-(piperidine-1-sulfonyl)benzoic acid
CID 3245251
4-Methyl-3-sulfamoylbenzoic acid
CID 239585
4-(Piperidine-1-sulfonyl)benzoic acid
CID 746555
3-(Piperidine-1-sulfonyl)benzoic acid
CID 767889

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid (CID 655789) is 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1.
What is the InChIKey of 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is KYLQDDLCKBATST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-9-2-3-10(12(14)15)8-11(9)19(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15).
What are the key properties of 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid?
4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 655789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).