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2-[(3S)-1-[4-(difluoromethoxy)phenyl]-2,,5-dioxopyrrolidin-3-yl]sulfa

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摘 要: 2-[(3S)-1-[4-(difluoromethoxy)phenyl]-2,,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid,Canonical SMILES: C1C(C(=O)N(C1=O)C2=CC=C(C=C2)OC(F)F)SC3=CC=CC=C3C(=O)O,Isomeric SMILES: C1[C@@H](C(=O)N(C1=O)C2=CC=C(C=C2)OC(F)F)SC3=CC=CC=C3C(=O)O,InChI: InChI=1
[Synonyms]

[Structure]
 2-[(3S)-1-[4-(difluoromethoxy)phenyl]-2,,5-dioxopyrrolidin-3-yl]sulfa

[ Properties Computed from Structure]
Molecular Weight393.361326 [g/mol]
Molecular FormulaC18H13F2NO5S
XLogP3
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count4
Exact Mass393.04825
MonoIsotopic Mass393.04825
Topological Polar Surface Area83.9
Heavy Atom Count27
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(3S)-1-[4-(difluoromethoxy)phenyl]-2,
5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Canonical SMILES: C1C(C(=O)N(C1=O)C2=CC=C(C=C2)OC(F)F)SC3=CC=CC=C3C(=O)O
Isomeric SMILES: C1[C@@H](C(=O)N(C1=O)C2=CC=C(C=C2)OC(F)F)SC3=CC=CC=C3C(=O)O
InChI: InChI=1/C18H13F2NO5S/c19-18(20)26-11-7-5-10(6-8-11)21-15(22)9-14(16(21)
23)27-13-4-2-1-3-12(13)17(24)25/h1-8,14,18H,9H2,(H,24,
25)/t14-/m0/s1/f/h24H

 
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