Chemical ID: 4379254

COc1ccc(cc1)S(=O)(=O)Oc2cccc(c2)C=C3C(=O)NC(=O)NC3=O
Chemical ID:
4379254
Name [?]:
5-[[3-(4-methoxyphenyl)sulfonyloxyphenyl]methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)Oc2cccc(c2)C=C3C(=O)NC(=O)NC3=O
InChi [?]:
InChI=1/C18H14N2O7S/c1-26-12-5-7-14(8-6-12)28(24,25)27-13-4-2-3-11(9-13)10-15-16(21)19-18(23)20-17(15)22/h2-10H,1H3,(H2,19,20,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,4,8,5,7,18,19,17,3,13,6,20,21,27,24,23,26,22,28,25,10,11,2,12,9/E:(5,6)(7,8)(16,17)(19,20)(21,22)(24,25)/CRV:28.6/rA:28nCOCCCCCCSOOOCCCCCCCCCONCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;d14;s15;d16;d13s17;s17;d19;s20;d21;s21;s23;d24;s24;s20s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N2O7S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.61753
Area:561.614
Solvation:-5.42281
Coulombic:-66.747
Bond Count [?]
All:30
Single:18
Double:12
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:402.379
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:1.57
LogP (Chemaxon):1.65

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Descriptor Annotations

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