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Chemical ID: 4666457

Chemical ID:

4666457

Name [?]:

3-chloro-9-phenyl-8-oxa-7$l^{4}-thiabicyclo[4.3.0]nona-2,4,10-triene 7-oxide

SMILES [?]:

c1ccc(cc1)C2c3cc(ccc3S(=O)O2)Cl

InChi [?]:

InChI=1/C13H9ClO2S/c14-10-6-7-12-11(8-10)13(16-17(12)15)9-4-2-1-3-5-9/h1-8,13H

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,11,12,9,4,10,8,13,7,17,15,16,14/E:(2,3)(4,5)/rA:17cCCCCCCCCCCCCCSOOCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;s7s14;s10;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₉ClO₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.93632
Area:	417.038
Solvation:	-2.48964
Coulombic:	-14.063

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	264.728
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.14
LogP (Chemaxon):	3.37

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value