ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6836461

Chemical ID:

6836461

Name [?]:

(4-bromo-2-fluoro-phenyl)-(2-fluorophenyl)sulfonyl-azanide

SMILES [?]:

c1ccc(c(c1)F)S(=O)(=O)[N-]c2ccc(cc2F)Br

InChi [?]:

InChI=1/C12H7BrF2NO2S/c13-8-5-6-11(10(15)7-8)16-19(17,18)12-4-2-1-3-9(12)14/h1-7H/q-1

InChi Info:

AuxInfo=1/0/N:1,2,6,3,14,13,16,15,5,17,12,4,19,7,18,11,9,10,8/E:(17,18)/CRV:16-1,19.6/rA:19nCCCCCCFSOON-CCCCCCFBr/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₇BrF₂NO₂S-
All Atoms:	26
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-25.0272
Area:	439.728
Solvation:	-36.0204
Coulombic:	16.1191

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	347.156
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.68
LogP (Chemaxon):	3.68

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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