Monomers
CID 87705635
Identifiers
IUPAC name
None
InchI
InChI=1S/C6H10O6S.Na/c1-5(2)6(7)11-3-4-12-13(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);
InchI Key
BUJXOJKSMCPEEB-UHFFFAOYSA-N
SMILES
O=C(C(=C)C)OCCOS(=O)(=O)O.[Na]
Canonical SMILES
CC(=C)C(=O)OCCOS(=O)(=O)O.[Na]
Isomeric SMILES
CC(=C)C(=O)OCCOS(=O)(=O)O.[Na]
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H10NaO6S
Heavy Atom Count
14
Molecular Weight
233.197
Exact Molecular Weight
233.0096
Valence Electrons
77
Radical Electrons
1
tPSA
89.9
MolLogP
-0.4557
H Bond Acceptors
5
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
24 22 0 0 0 0 0 0 0 0999 V2000
-0.8635 -1.6372 0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2758 -0.4764 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5648 -0.2197 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 1.0039 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3823 -1.3425 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 0.5712 0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 0.4130 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 -0.2531 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9683 0.5154 -0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 -0.1758 -1.3310 S 0 0 0 0 0 6 0 0 0 0 0 0
3.8240 0.8616 -2.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 -1.1077 -2.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 -0.9932 -0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.4233 1.8215 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 1.1924 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 -1.6171 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 -0.9846 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 -2.2112 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 1.4556 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 -0.0522 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 -0.2877 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4401 -1.2781 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9653 -0.3692 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
3 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 2 0
10 13 1 0
4 15 1 0
4 16 1 0
5 17 1 0
5 18 1 0
5 19 1 0
7 20 1 0
7 21 1 0
8 22 1 0
8 23 1 0
13 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers