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Chemical ID: 7412793

COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OS(=O)(=O)c4ccccc4

Chemical ID:

7412793

Name [?]:

6-phenylsulfonyloxy-2-[(2,4,5-trimethoxyphenyl)methylene]benzofuran-3-one

SMILES [?]:

COc1cc(c(cc1OC)OC)C=C2C(=O)c3ccc(cc3O2)OS(=O)(=O)c4ccccc4

InChi [?]:

InChI=1/C24H20O8S/c1-28-19-14-22(30-3)21(29-2)11-15(19)12-23-24(25)18-10-9-16(13-20(18)31-23)32-33(26,27)17-7-5-4-6-8-17/h4-14H,1-3H3

InChi Info:

AuxInfo=1/0/N:12,1,10,31,30,32,29,33,19,18,4,13,21,7,5,20,28,17,6,22,3,8,14,15,16,26,27,11,2,9,23,24,25/E:(5,6)(7,8)(26,27)/CRV:33.6/rA:33nCOCCCCCCOCOCCCCOCCCCCCOOSOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;d25;d25;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀O₈S
All Atoms:	53
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.43556
Area:	628.546
Solvation:	-7.27809
Coulombic:	-47.4245

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	468.477
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.07
LogP (Chemaxon):	3.78

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value