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Home> Hot Product Listed 1   > 1-Propanesulfonic acid,3-(ethylphenylamino)-2-hydroxy-, sodium salt (1:1)
116-42-7 structure

1-Propanesulfonic acid,3-(ethylphenylamino)-2-hydroxy-, sodium salt (1:1)

Iupac Name:N-(4-aminophenyl)sulfonyl-4-propan-2-yloxybenzamide
CAS No.:116-42-7
Molecular Weight:334.39
Molecular Formula:C9H13N3O3.CLH (isomer)
Names and Identifiers
Synonyms

1-Propanesulfonicacid, 3-(ethylphenylamino)-2-hydroxy-, monosodium salt (9CI) AK323243 AKOS027327139 E-7650 n-ethyl-n-(2-hydroxy-3-sulfopropyl)aniline, sodium salt n-ethyl-n-(2-hydroxy-3-sulfopropyl)aniline,sodium salt sodium 3-(ethyl(phenyl)amino)-2-hydroxypropane-1-sulfonate

Inchi
InChI=1S/C16H18N2O4S/c1-11(2)22-14-7-3-12(4-8-14)16(19)18-23(20,21)15-9-5-13(17)6-10-15/h3-11H,17H2,1-2H3,(H,18,19)
InChkey
FBFBRAFXKGRRHI-UHFFFAOYSA-N
Canonical Smiles
CC(C)OC1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N
Properties
Boiling Point
318.6 °C at 760 mmHg
Refractive Index
1.593
HS Code
2924299090
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:334.39g/mol
  • Molecular Formula:C9H13N3O3.CLH
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.6
  • Exact Mass:334.099
  • Monoisotopic Mass:334.099
  • Complexity:485
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:107A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADByh2AIyx4BABAKI AiVSUHDCCBAkIgAIiBkGbMgMJjKEtZuCOSDk0BEI6YeY3ADOIAQAAAAAAABACAAAAAAAAAAAAAAA AA==
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