2-Diethylamino-5-methanesulfonyl-benzoic acid

HCID 57445276

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCN(CC)c1ccc(S(C)(=O)=O)cc1C(=O)O
InChIKey: SWTAKIVFDCFVPX-UHFFFAOYSA-N
Molecular formula: C12H17NO4S
Average molar mass: 271.33 g/mol

Names & identifiers

Preferred name: 2-Diethylamino-5-methanesulfonyl-benzoic acid
IUPAC: 2-(diethylamino)-5-methylsulfonylbenzoic acid

Names & synonyms

SCHEMBL3879423SWTAKIVFDCFVPX-UHFFFAOYSA-N2-diethylamino-5-methanesulfonyl-benzoic acid

Database identifiers

PubChem CID: 57445276

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 383

Related reactions

10 records

New reaction record

HRID 33184As reactantuspto-grants-2008_09

HRID 33188As reactantuspto-grants-2008_09

HRID 936804As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1133861As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1221864As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1294804As reactantuspto-grants-2007_07

HRID 1294808As reactantuspto-grants-2007_07

HRID 1539528As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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