ABPS

C12H12N2O4SCAS 7545-50-8280.30 g/mol

Open in Covalent MOL file
NH2SOOOHNH2HO
PhenolPrimary amineSulfone

Properties

Molecular formula
C12H12N2O4S
Molar mass
280.30 g/mol
Exact mass
280.0518 Da
Melting point
227–228 °C (decomposes)
logP
1.09Crippen estimate
Polar surface area
126.6 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
7545-50-8
SMILES
Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O
InChIKey
KECOIASOKMSRFT-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O4S/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8/h1-6,15-16H,13-14H2

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Names and synonyms

12 names
  • Phenol, 4,4′-sulfonylbis[2-amino-
  • 4,4′-Sulfonylbis[2-aminophenol]
  • 3,3′-Diamino-4,4′-dihydroxydiphenyl sulfone
  • Bis(3-amino-4-hydroxyphenyl)sulfone
  • 4,4′-Sulfonylbis(o-aminophenol)
  • 2,2′-Diamino-4,4′-sulfonyldiphenol
  • NSC 155173
  • 2,2′-Bis(3-amino-4-hydroxyphenyl) sulfone
  • 4,4′-Dihydroxy-3,3′-diaminophenylsulfone
  • DABS
  • 2-Amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol
  • 4,4'-Sulphonylbis(2-aminophenol)

Work with ABPS

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

2-Aminophenol-4-sulfonamide98-32-868 % similar 3-Amino-4-hydroxybenzenesulfonic acid98-37-368 % similar 2-Amino-4-(methylsulfonyl)phenol98-30-666 % similar 3-Amino-4-hydroxy-N-methylbenzenesulfonamide80-23-960 % similar 3-Amino-N-ethyl-4-hydroxybenzenesulfonamide41606-61-557 % similar 3-Amino-4-hydroxy-N-methylbenzene-1-sulfonamide hydrochloride85237-56-555 % similar 2,4-Bis(phenylsulfonyl)phenol177325-75-651 % similar Phenol, 2,4-diamino-, sulfate (1:?)74283-34-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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