Monomers

Ethenyl butane-1-sulfonate

Identifiers

IUPAC name
ethenyl butane-1-sulfonate
InchI
InChI=1S/C6H12O3S/c1-3-5-6-10(7,8)9-4-2/h4H,2-3,5-6H2,1H3
InchI Key
RLBAVXBAWIWOCS-UHFFFAOYSA-N
SMILES
CCCCS(=O)(=O)OC=C
Canonical SMILES
CCCCS(=O)(=O)OC=C
Isomeric SMILES
CCCCS(=O)(=O)OC=C
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C6H12O3S
Heavy Atom Count
10
Molecular Weight
164.226
Exact Molecular Weight
164.0507
Valence Electrons
60
Radical Electrons
0
tPSA
43.37
MolLogP
1.2764
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.7702    0.8786    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.4734    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -0.5589    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.3361   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -0.4711   -1.6075 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0857   -0.1898   -3.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -1.8682   -1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    0.6882   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    0.4120   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    0.5935    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.6434    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    1.2254    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    0.7866   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.5863    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.2846    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    0.1631    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.5669    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -1.1089   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.6647   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    0.0597   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    0.9458    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    0.3830    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  3
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers