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Chemical ID: 6986606
Chemical ID:
6986606
Name [?]:
(4-sec-butylphenyl) 4-chlorobenzoate
SMILES [?]:
CCC(C)c1ccc(cc1)OC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H17ClO2/c1-3-12(2)13-6-10-16(11-7-13)20-17(19)14-4-8-15(18)9-5-14/h4-12H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,15,19,6,10,16,18,7,9,3,5,14,17,8,12,20,13,11/E:(4,5)(6,7)(8,9)(10,11)/rA:20cCCCCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17ClO2 |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1994 |
Area: | 504.854 |
Solvation: | -1.42195 |
Coulombic: | -23.5105 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 288.768 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.12 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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