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MLS000393991,SMR000241481,T5250993, (E)-3-[3-[(2-chlorophenyl)sulfamoy

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摘 要:MLS000393991,SMR000241481,T5250993, (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic,acid,Canonical SMILES: COC1=C(C(=CC(=C1)C=CC(=O)O)S(=O)(=O)NC2=CC=CC=C2Cl)OC,Isomeric SMILES: COC1=C(C(=CC(=C1)\C=C\C(=O)O)S(=O)(=O)NC2=CC=CC=C2
[Synonyms]
MLS000393991
SMR000241481
T5250993

[Structure]
MLS000393991,SMR000241481,T5250993, (E)-3-[3-[(2-chlorophenyl)sulfamoy

[ Properties Computed from Structure]
Molecular Weight397.83004 [g/mol]
Molecular FormulaC17H16ClNO6S
XLogP2.8
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Exact Mass397.038686
MonoIsotopic Mass397.038686
Topological Polar Surface Area102
Heavy Atom Count26
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic
acid
Canonical SMILES: COC1=C(C(=CC(=C1)C=CC(=O)O)S(=O)(=O)NC2=CC=CC=C2Cl)OC
Isomeric SMILES: COC1=C(C(=CC(=C1)\C=C\C(=O)O)S(=O)(=O)NC2=CC=CC=C2Cl)OC
InChI: InChI=1/C17H16ClNO6S/c1-24-14-9-11(7-8-16(20)21)10-15(17(14)25-2)26(22,
23)19-13-6-4-3-5-12(13)18/h3-10,19H,1-2H3,(H,20,21)/b8-7+/f/h20H

 
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