Chemical ID: 7968179

Cc1ccc(cc1)S(=O)(=O)C(c2cccc(c2OC)OC)[N+]#[C-]
Chemical ID:
7968179
Name [?]:
1-[isocyano-(p-tolylsulfonyl)methyl]-2,3-dimethoxy-benzene
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)C(c2cccc(c2OC)OC)[N+]#[C-]
InChi [?]:
InChI=1/C17H17NO4S/c1-12-8-10-13(11-9-12)23(19,20)17(18-2)14-6-5-7-15(21-3)16(14)22-4/h5-11,17H,1,3-4H3/t17-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,23,21,19,14,13,15,3,7,4,6,2,5,12,16,17,11,22,9,10,20,18,8/E:(8,9)(10,11)(19,20)/it:im/CRV:2-1,18+1,23.6/rA:23cCCCCCCCSOOCCCCCCCOCOCN+C-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s17;s18;s16;s20;s11;t22;/rC:-.116,1.4769,.0344;-.0741,-.0288,-.014;.0554,-.6779,-1.2276;.0938,-2.059,-1.272;.0031,-2.7909,-.1029;-.1255,-2.1418,1.1108;-.1596,-.7606,1.1556;.0509,-4.5514,-.1596;-.6629,-4.9238,1.0113;-.4356,-4.8378,-1.4637;1.8203,-4.9218,-.01;2.0146,-6.4128,.0919;1.0572,-7.2711,-.4169;1.2322,-8.639,-.325;2.3653,-9.1554,.2765;3.3282,-8.3011,.7882;3.1548,-6.9234,.6902;4.0973,-6.0806,1.1911;4.9705,-5.748,.1098;4.443,-8.8072,1.3801;4.3322,-10.2307,1.3206;2.3417,-4.2919,1.1632;2.7558,-3.7915,2.0952;

Chemical Details

Atom Count
Formula:C10H11N3O2
All Atoms:40
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:2.66364
Area:502.826
Solvation:-9.90701
Coulombic:-22.8434
Bond Count [?]
All:41
Single:32
Double:8
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:331.387
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.93
LogP (Chemaxon):1.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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