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Chemical ID: 4740528

Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]

Chemical ID:

4740528

Name [?]:

1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonyl-4-methyl-benzene

SMILES [?]:

Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]

InChi [?]:

InChI=1/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3

InChi Info:

AuxInfo=1/0/N:1,3,15,17,6,2,16,7,5,14,18,4,13,22,8,9,23,24,25,26,19,27,28,20,21,11,12,10/E:(3,4)(10,11)(17,18,19)(20,21)(22,23,24,25)(26,27)/CRV:20.5,21.5,28.6/rA:28nCCCCCCCClClSOOCCCCCCN+OO-CFFFN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s4;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;d19;s19;s16;s22;s22;s22;s14;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₇Cl₂F₃N₂O₆S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-1.54573
Area:	530.25
Solvation:	-14.802
Coulombic:	-34.8631

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	459.182
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.93
LogP (Chemaxon):	5.17

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value