ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7698990

Chemical ID:

7698990

Name [?]:

None

SMILES [?]:

Cc1ccccc1S(=O)(=O)Nc2cc(ccc2O)Cl

InChi [?]:

InChI=1/C13H12ClNO3S/c1-9-4-2-3-5-13(9)19(17,18)15-11-8-10(14)6-7-12(11)16/h2-8,15-16H,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,3,6,15,16,13,2,14,12,17,7,19,11,18,9,10,8/E:(17,18)/CRV:19.6/rA:19nCCCCCCCSOONCCCCCCOCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂ClNO₃S
All Atoms:	31
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	8.55889
Area:	439.763
Solvation:	-2.43519
Coulombic:	-30.0546

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.59
LogP (Chemaxon):	None

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