chempirical

S 3I201

C16H15NO7SCAS 501919-59-1365.36 g/mol

Open in Covalent MOL file
SOOOONHOHOHO
Carboxylic acidPhenolSulfonate ester

Properties

Molecular formula
C16H15NO7S
Molar mass
365.36 g/mol
Exact mass
365.0569 Da
logP
2.39Crippen estimate
Polar surface area
133.5 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
6

Identifiers

CAS number
501919-59-1
SMILES
Cc1ccc(S(=O)(=O)OCC(O)=Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey
HWNUSGNZBAISFM-UHFFFAOYSA-N
InChI
InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)

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Names and synonyms

9 names
  • Benzoic acid, 2-hydroxy-4-[[2-[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]-
  • Benzoic acid, 2-hydroxy-4-[[[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]-
  • 2-Hydroxy-4-[[2-[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]benzoic acid
  • NSC 74859
  • S 31-201
  • S3I-201
  • GLG 302
  • 2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid
  • S3I 201

Work with S 3I201

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

4-Methylsalicylic acid50-85-149 % similar 4-Acetamidosalicylic acid50-86-247 % similar 5-Methylsalicylic acid89-56-541 % similar Ethylene glycol ditosylate6315-52-240 % similar 4-Methoxysalicylic acid2237-36-739 % similar 1,3-Propanediol ditosylate5469-66-939 % similar Ethyl P-toluenesulfonate80-40-039 % similar Triethylene glycol ditosylate19249-03-738 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook