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Chemical ID: 6832743
Chemical ID:
6832743
Name [?]:
2-(4-chlorophenyl)sulfonylamino-3-methyl-pentanoate
SMILES [?]:
CCC(C)C(C(=O)[O-])NS(=O)(=O)c1ccc(cc1)Cl
InChi [?]:
InChI=1/C12H16ClNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,4,2,15,17,14,18,3,16,13,5,6,19,9,7,8,11,12,10/E:(4,5)(6,7)(15,16)(17,18)/CRV:19.6/rA:19cCCCCCCOO-NSOOCCCCCCCl/rB:s1;s2;s3;s3;s5;d6;s6;s5;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15ClNO4S- |
All Atoms: | 34 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -31.5058 |
Area: | 477.818 |
Solvation: | -43.4513 |
Coulombic: | -12.6025 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 304.771 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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