Monomers
CID 86598585
Identifiers
IUPAC name
None
InchI
InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);
InchI Key
OPRIWFSSXKQMPB-UHFFFAOYSA-N
SMILES
C=CC(=O)NC(CS(=O)(=O)O)(C)C.[Na]
Canonical SMILES
CC(C)(CS(=O)(=O)O)NC(=O)C=C.[Na]
Isomeric SMILES
CC(C)(CS(=O)(=O)O)NC(=O)C=C.[Na]
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H13NNaO4S
Heavy Atom Count
14
Molecular Weight
230.241
Exact Molecular Weight
230.0463
Valence Electrons
77
Radical Electrons
1
tPSA
83.47
MolLogP
-0.4258
H Bond Acceptors
3
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
27 25 0 0 0 0 0 0 0 0999 V2000
3.8857 1.5029 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 1.3239 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7571 0.3588 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 -0.3197 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4626 0.1451 0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 -0.7880 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 -0.7715 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 0.7491 0.6205 S 0 0 0 0 0 6 0 0 0 0 0 0
-3.1747 1.1167 -0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 0.5546 1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 2.0003 1.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 -0.5019 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 -2.2342 -0.0473 C 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
4.5772 2.2204 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 0.9111 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 1.9225 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 0.7257 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 -0.9901 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 -1.6013 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 2.8641 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5546 0.5701 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 -0.9308 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 -1.0257 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 -2.4636 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 -2.4633 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 -2.8752 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 2 0
8 11 1 0
6 12 1 0
6 13 1 0
1 15 1 0
1 16 1 0
2 17 1 0
5 18 1 0
7 19 1 0
7 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers