4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid

C12H15NO5S2 — CID 6462652

IUPAC4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H15NO5S2/c1-18-10-3-2-9(12(14)15)8-11(10)20(16,17)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyJNOAXQMPDUXEHV-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.13
Rot. Bonds4

About 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid

4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 6462652) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID6462652
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H15NO5S2/c1-18-10-3-2-9(12(14)15)8-11(10)20(16,17)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKeyJNOAXQMPDUXEHV-UHFFFAOYSA-N
XLogP1.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methoxy-3-[(propan-2-yl)sulfamoyl]benzoic acid
CID 2119871
4-Methoxy-3-sulfamoylbenzoic acid
CID 2492699
4-Methoxy-3-(methylsulfamoyl)benzoic acid
CID 2492720
3-(Tert-butylsulfamoyl)-4-methoxybenzoic acid
CID 4464061
3-Dimethylsulfamoyl-4-methoxy-benzoic acid
CID 2492687
3-(Azepane-1-sulfonyl)-4-methoxybenzoic acid
CID 757123
4-Methoxy-3-(morpholine-4-sulfonyl)benzoic acid
CID 767913
4-Methoxy-3-[2-phenylethyl-(phenylmethyl)sulfamoyl]benzoic acid
CID 2386022
3-[4-(2-Methoxy-5-methyl-benzenesulfonyl)-piperazine-1-sulfonyl]-4-methyl-benzoic acid
CID 6486845
(4-Methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 7438553
3-(Diethylsulfamoyl)-4-methoxybenzoic acid
CID 794499
4-Methoxy-3-[(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119869

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid (CID 6462652) is 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCSCC1.
What is the InChIKey of 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is JNOAXQMPDUXEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-18-10-3-2-9(12(14)15)8-11(10)20(16,17)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15).
What are the key properties of 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid?
4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 6462652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).