4-methyl-3-morpholin-4-ylsulfonylbenzoic acid

C12H15NO5S — CID 767897

IUPAC4-methyl-3-morpholin-4-ylsulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H15NO5S/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)
InChIKeyXWGOGAHEPWTCCH-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.71
Rot. Bonds3

About 4-methyl-3-morpholin-4-ylsulfonylbenzoic acid

4-methyl-3-morpholin-4-ylsulfonylbenzoic acid (PubChem CID 767897) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-methyl-3-morpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-morpholin-4-ylsulfonylbenzoic acid
PubChem CID767897
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-methyl-3-morpholin-4-ylsulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H15NO5S/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)
InChIKeyXWGOGAHEPWTCCH-UHFFFAOYSA-N
XLogP0.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-morpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 4-methyl-3-morpholin-4-ylsulfonylbenzoic acid (CID 767897) is 4-methyl-3-morpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-methyl-3-morpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 4-methyl-3-morpholin-4-ylsulfonylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-methyl-3-morpholin-4-ylsulfonylbenzoic acid?
The InChIKey is XWGOGAHEPWTCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/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-morpholin-4-ylsulfonylbenzoic acid?
4-methyl-3-morpholin-4-ylsulfonylbenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-morpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 767897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).