Compound Summary for: CID 72147

Molecular Formula: C22H16Cl2O4S   Molecular Weight: 447.33104   InChIKey: XGZCHPQWRLBXDZ-UHFFFAOYSA-N
Compound Information
CID 72147
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 447.33104 [g/mol]
Molecular FormulaC22H16Cl2O4S
XLogP3-AA5.6
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass446.014635
MonoIsotopic Mass446.014635
Topological Polar Surface Area95
Heavy Atom Count29
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count3
Feature 3D Donor Count2
Feature 3D Ring Count4
Effective Rotor Count5
Conformer Sampling RMSD0.8
CID Conformer Count80
Descriptors
IUPAC Name3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-2-hydroxychromen-4-one
InChIInChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25,27H,11H2
InChIKeyXGZCHPQWRLBXDZ-UHFFFAOYSA-N
Canonical SMILESC1=CC=C2C(=C1)C(=O)C(=C(O2)O)C(CC(C3=CC=C(C=C3)Cl)O)C4=CC=C(S4)Cl
Isomeric SMILESC1=CC=C2C(=C1)C(=O)C(=C(O2)O)C(CC(C3=CC=C(C=C3)Cl)O)C4=CC=C(S4)Cl
Old Version Substance Information