Chemical ID: 4460189

c1ccc(c(c1)C=O)OC(=O)CSc2ccc(cc2[N+](=O)[O-])C(F)(F)F
Chemical ID:
4460189
Name [?]:
(2-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILES [?]:
c1ccc(c(c1)C=O)OC(=O)CSc2ccc(cc2[N+](=O)[O-])C(F)(F)F
InChi [?]:
InChI=1/C16H10F3NO5S/c17-16(18,19)11-5-6-14(12(7-11)20(23)24)26-9-15(22)25-13-4-2-1-3-10(13)8-21/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,16,15,18,7,12,5,17,19,4,14,10,23,24,25,26,20,8,11,21,22,9,13/E:(17,18,19)(23,24)/CRV:20.5/rA:26nCCCCCCCOOCOCSCCCCCCN+OO-CFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s4;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s17;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H10F3NO5S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:2.87168
Area:555.381
Solvation:-11.0128
Coulombic:-53.1582
Bond Count [?]
All:27
Single:18
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:385.316
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.16
LogP (Chemaxon):4.15

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