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Molecule
2,5-Bis[(1,3-Dioxobutyl)Amino]Benzenesulfonic Acid
CAS: 70185-87-4 · C14H16N2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70185-87-4
- Molecular Formula
- C14H16N2O7S
- Molecular Mass
- 356.36 g/mol
Identifiers
CAS Registry Number
70185-87-4
SMILES
CC(=O)CC(O)=Nc1ccc(N=C(O)CC(C)=O)c(S(=O)(=O)O)c1
InChI Key
DIOSHTLNZVXJOF-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N2O7S/c1-8(17)5-13(19)15-10-3-4-11(12(7-10)24(21,22)23)16-14(20)6-9(2)18/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,16,20)(H,21,22,23)
Names and Synonyms
- 2,5-Bis[(1,3-Dioxobutyl)Amino]Benzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2,5-bis[(1,3-dioxobutyl)amino]- Synonym
- 2,5-Bis[(1,3-dioxobutyl)amino]benzenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.36 g/mol | CAS Common Chemistry |
| 356.35600000000005 g/mol | RDKit | |
| 356.356 g/mol | RDKit | |
| 356.349 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(NC(=O)CC(=O)C)C(=C1)S(=O)(=O)O)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2O7S/c1-8(17)5-13(19)15-10-3-4-11(12(7-10)24(21,22)23)16-14(20)6-9(2)18/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,16,20)(H,21,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=DIOSHTLNZVXJOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Bis[(1,3-dioxobutyl)amino]benzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 153.68999999999997 Ų | RDKit |
| 153.69 Ų | RDKit | |
| LogP | 2.0675 | RDKit |
| Molar Refractivity | 86.30020000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 356.0678218519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 356.36 g/mol. Edit any field — others recompute live.
