Chemical ID: 5421728

Cc1ccc(cc1C)S(=O)(=O)N(CC=C)CC(=O)O
Chemical ID:
5421728
Name [?]:
2-[allyl-(3,4-dimethylphenyl)sulfonyl-amino]acetic acid
SMILES [?]:
Cc1ccc(cc1C)S(=O)(=O)N(CC=C)CC(=O)O
InChi [?]:
InChI=1/C13H17NO4S/c1-4-7-14(9-13(15)16)19(17,18)12-6-5-10(2)11(3)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:15,1,8,14,3,4,13,6,16,2,7,5,17,12,18,19,10,11,9/E:(15,16)(17,18)/CRV:19.6/rA:19cCCCCCCCCSOONCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;d9;s9;s12;s13;d14;s12;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17NO4S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:8.71899
Area:457.483
Solvation:-2.71809
Coulombic:-36.1206
Bond Count [?]
All:19
Single:12
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:283.344
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.98
LogP (Chemaxon):2.39

Name Annotations

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Descriptor Annotations

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