The Biofilms Structural Database
Name
2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Molecular Weight
423.27
Isomeric SMILES
Oc1ccc(cc1Cl)C(=C1\C=CC(=O)C(Cl)=C1)\c1ccccc1S(O)(=O)=O
Formula
C19H12Cl2O5S
Identifiers
2-[(E)-(3-chloranyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(3-chloranyl-4-oxidanyl-phenyl)methyl]benzenesulfonic acid
Formal Charge
0
InChI
InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+
Atom Count
39
InChIKey
QXTPRQZMDKBTAI-XDHOZWIPSA-N
PDB codes
4LK6
Type
NON-POLYMER
Chiral Atom Count
Chiral Atoms
n/a
Bond Count
41
Aromatic Bond Count
12
Leaving Atoms