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Chemical ID: 4725139
Chemical ID:
4725139
Name [?]:
ethyl 1-(4-fluorophenyl)sulfonylazetidine-3-carboxylate
SMILES [?]:
CCOC(=O)C1CN(C1)S(=O)(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C12H14FNO4S/c1-2-18-12(15)9-7-14(8-9)19(16,17)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,17,14,18,7,9,6,16,13,4,19,8,5,11,12,3,10/E:(3,4)(5,6)(7,8)(16,17)/CRV:19.6/rA:19nCCOCOCCNCSOOCCCCCCF/rB:s1;s2;s3;d4;s4;s6;s7;s6s8;s8;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14FNO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.80094 |
Area: | 465.66 |
Solvation: | -3.84055 |
Coulombic: | -28.2856 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 287.308 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.22 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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