ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7253652

Chemical ID:

7253652

Name [?]:

2,3,4-trifluoro-N-(p-tolylmethyl)benzenesulfonamide

SMILES [?]:

Cc1ccc(cc1)CNS(=O)(=O)c2ccc(c(c2F)F)F

InChi [?]:

InChI=1/C14H12F3NO2S/c1-9-2-4-10(5-3-9)8-18-21(19,20)12-7-6-11(15)13(16)14(12)17/h2-7,18H,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,15,14,8,2,5,16,13,17,18,21,20,19,9,11,12,10/E:(2,3)(4,5)(19,20)/CRV:21.6/rA:21nCCCCCCCCNSOOCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂F₃NO₂S
All Atoms:	33
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	6.96668
Area:	464.605
Solvation:	-4.64845
Coulombic:	-22.225

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	315.312
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.5
LogP (Chemaxon):	3.59

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