3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid

C12H13NO5S — CID 174487745

IUPAC3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid
SMILES[H]/N=C(\C(=O)CC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H13NO5S/c1-3-10(14)11(13)7-4-8(12(15)16)6-9(5-7)19(2,17)18/h4-6,13H,3H2,1-2H3,(H,15,16)/b13-11-
InChIKeyQEURXMBSKYFAGC-QBFSEMIESA-N
MW283.31 g/mol
LogP1.14
Rot. Bonds5

About 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid

3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid (PubChem CID 174487745) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid
PubChem CID174487745
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid
SMILES[H]/N=C(\C(=O)CC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H13NO5S/c1-3-10(14)11(13)7-4-8(12(15)16)6-9(5-7)19(2,17)18/h4-6,13H,3H2,1-2H3,(H,15,16)/b13-11-
InChIKeyQEURXMBSKYFAGC-QBFSEMIESA-N
XLogP1.14
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid
CID 174487691
3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid
CID 58802566
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid
CID 120529439
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide
CID 157084592

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid (CID 174487745) is 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid is [H]/N=C(\C(=O)CC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid?
The InChIKey is QEURXMBSKYFAGC-QBFSEMIESA-N. The full InChI is InChI=1S/C12H13NO5S/c1-3-10(14)11(13)7-4-8(12(15)16)6-9(5-7)19(2,17)18/h4-6,13H,3H2,1-2H3,(H,15,16)/b13-11-.
What are the key properties of 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid?
3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid has a molecular weight of 283.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid is sourced from PubChem (CID 174487745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).