Chemical ID: 5209683

Cc1ccc(cc1)S(=O)(=O)OCCC(C)(C)C
Chemical ID:
5209683
Name [?]:
1-(3,3-dimethylbutoxysulfonyl)-4-methyl-benzene
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)OCCC(C)(C)C
InChi [?]:
InChI=1/C13H20O3S/c1-11-5-7-12(8-6-11)17(14,15)16-10-9-13(2,3)4/h5-8H,9-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,16,17,3,7,4,6,13,12,2,5,14,9,10,11,8/E:(2,3,4)(5,6)(7,8)(14,15)/CRV:17.6/rA:17nCCCCCCCSOOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20O3S
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:9.09677
Area:438.144
Solvation:-1.85684
Coulombic:-10.2996
Bond Count [?]
All:17
Single:12
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:256.362
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.97
LogP (Chemaxon):4.01

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue