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Chemical ID: 6836645

Chemical ID:

6836645

Name [?]:

(4-bromo-2-fluoro-phenyl)-(3-fluorophenyl)sulfonyl-azanide

SMILES [?]:

c1cc(cc(c1)S(=O)(=O)[N-]c2ccc(cc2F)Br)F

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,2,6,13,12,15,4,14,3,5,16,11,18,19,17,10,8,9,7/E:(17,18)/CRV:16-1,19.6/rA:19nCCCCCCSOON-CCCCCCFBrF/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;d12;s13;d14;d11s15;s16;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-22.6301
Area:	441.613
Solvation:	-33.6704
Coulombic:	14.3652

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

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value