Chemical ID: 4076235

COC(=O)C1CCCN1S(=O)(=O)c2ccc(c(c2)Cl)F
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

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Descriptor Annotations

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