chempirical

5-(Ethylsulfonyl)-2-methoxybenzoic acid

C10H12O5SCAS 4840-63-5244.26 g/mol

Open in Covalent MOL file
SOOOOOH
Carboxylic acidEtherSulfone

Properties

Molecular formula
C10H12O5S
Molar mass
244.26 g/mol
Exact mass
244.0405 Da
Melting point
124–125.5 °C
logP
1.19Crippen estimate
Polar surface area
80.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Identifiers

CAS number
4840-63-5
SMILES
CCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIKey
NBFYWQQYIJTQQV-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O5S/c1-3-16(13,14)7-4-5-9(15-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Benzoic acid, 5-(ethylsulfonyl)-2-methoxy-
  • o-Anisic acid, 5-(ethylsulfonyl)-
  • 2-Methoxy-5-(ethylsulfonyl)benzoic acid
  • 3-Ethylsulfonyl-6-methoxybenzoic acid
  • 2-Methoxy-5-ethylsulphonyl benzoic acid

Work with 5-(Ethylsulfonyl)-2-methoxybenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 5-(ethylsulfonyl)-2-methoxybenzoate62140-67-469 % similar 2-Methoxy-5-(methylsulfonyl)benzoic acid50390-76-666 % similar 5-(Aminosulfonyl)-2-methoxybenzoic acid22117-85-764 % similar 4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic acid71675-87-163 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-156 % similar 2,5-Dimethoxybenzoic acid2785-98-056 % similar 5-Bromo-2-methoxybenzoic acid2476-35-953 % similar 5-Chloro-2-methoxybenzoic acid3438-16-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 2-methoxy-5-(methylsulfonyl)benzoate63484-12-8

Elsewhere

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