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Chemical ID: 4076235
Chemical ID:
4076235
Name [?]:
methyl 1-(3-chloro-4-fluoro-phenyl)sulfonylpyrrolidine-2-carboxylate
SMILES [?]:
COC(=O)C1CCCN1S(=O)(=O)c2ccc(c(c2)Cl)F
InChi [?]:
InChI=1/C12H13ClFNO4S/c1-19-12(16)11-3-2-6-15(11)20(17,18)8-4-5-10(14)9(13)7-8/h4-5,7,11H,2-3,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,14,15,8,18,13,17,16,5,3,19,20,9,4,11,12,2,10/E:(17,18)/CRV:20.6/rA:20cCOCOCCCCNSOOCCCCCCClF/rB:s1;s2;d3;s3;s5;s6;s7;s5s8;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13ClFNO4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.09787 |
Area: | 469.443 |
Solvation: | -4.63822 |
Coulombic: | -28.4259 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.753 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.2 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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