8-(p-Sulfophenyl)theophylline

CAS Registry Number®

80206-91-3

CAS Name

8-(p-Sulfophenyl)theophylline

Molecular Formula

C13H12N4O5S

Molecular Mass

336.32

Cite this Page

8-(p-Sulfophenyl)theophylline.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=80206-91-3 (retrieved 2024-11-22) (CAS RN: 80206-91-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    >300 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)

InChIKey

InChIKey=LXJSJIXZOAMHTG-UHFFFAOYSA-N

SMILES

O=C1C2=C(N=C(N2)C3=CC=C(S(=O)(=O)O)C=C3)N(C)C(=O)N1C

Canonical SMILES

O=C1C=2NC(=NC2N(C(=O)N1C)C)C=3C=CC(=CC3)S(=O)(=O)O

Other Names for this Substance

  • Benzenesulfonic acid, 4-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-
  • 4-(2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)benzenesulfonic acid
  • 8-(p-Sulfophenyl)theophylline
  • 8-(4-Sulfophenyl)theophylline
  • 1,3-Dimethyl-8-(p-sulfophenyl)xanthine

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