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Chemical ID: 3999194
Chemical ID:
3999194
Name [?]:
2-(2,5-dichlorophenyl)sulfonylamino-4-methylsulfanyl-butanoic acid
SMILES [?]:
CSCCC(C(=O)O)NS(=O)(=O)c1cc(ccc1Cl)Cl
InChi [?]:
InChI=1/C11H13Cl2NO4S2/c1-19-5-4-9(11(15)16)14-20(17,18)10-6-7(12)2-3-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,16,17,4,3,14,15,18,5,13,6,20,19,9,7,8,11,12,2,10/E:(15,16)(17,18)/CRV:20.6/rA:20cCSCCCCOONSOOCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s6;s5;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13Cl2NO4S2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.6082 |
Area: | 502.171 |
Solvation: | -3.94606 |
Coulombic: | -39.1961 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 358.263 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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