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Chemical ID: 4460189
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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