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Chemical ID: 5078360
Chemical ID:
5078360
Name [?]:
3-(diallylsulfamoyl)benzoic acid
SMILES [?]:
C=CCN(CC=C)S(=O)(=O)c1cccc(c1)C(=O)O
InChi [?]:
InChI=1/C13H15NO4S/c1-3-8-14(9-4-2)19(17,18)12-7-5-6-11(10-12)13(15)16/h3-7,10H,1-2,8-9H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,7,2,6,13,14,12,3,5,16,15,11,17,4,18,19,9,10,8/E:(1,2)(3,4)(8,9)(15,16)(17,18)/CRV:19.6/rA:19nCCCNCCCSOOCCCCCCCOO/rB:d1;s2;s3;s4;s5;d6;s4;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63381 |
Area: | 457.947 |
Solvation: | -2.81485 |
Coulombic: | -38.1381 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 281.329 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.96 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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