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Molecule
2,5-Dimethyl-4-[[(2-Thienylmethyl)Amino]Sulfonyl]-3-Furancarboxylic Acid
CAS: 306936-40-3 · C12H13NO5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 306936-40-3
- Molecular Formula
- C12H13NO5S2
- Molecular Mass
- 315.37 g/mol
Identifiers
CAS Registry Number
306936-40-3
SMILES
Cc1oc(C)c(S(=O)(=O)NCc2cccs2)c1C(=O)O
InChI Key
BXMCNOINQHTKEJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO5S2/c1-7-10(12(14)15)11(8(2)18-7)20(16,17)13-6-9-4-3-5-19-9/h3-5,13H,6H2,1-2H3,(H,14,15)
Names and Synonyms
- 2,5-Dimethyl-4-[[(2-Thienylmethyl)Amino]Sulfonyl]-3-Furancarboxylic Acid Synonym
- 3-Furancarboxylic acid, 2,5-dimethyl-4-[[(2-thienylmethyl)amino]sulfonyl]- Synonym
- 2,5-Dimethyl-4-[[(2-thienylmethyl)amino]sulfonyl]-3-furancarboxylic acid Synonym
- 2,5-Dimethyl-4-[(thiophen-2-ylmethyl)sulfamoyl]furan-3-carboxylic acid Synonym
- 2,5-Dimethyl-4-[[(thiophen-2-yl)methyl]sulfamoyl]furan-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.37 g/mol | CAS Common Chemistry |
| 315.37200000000007 g/mol | RDKit | |
| 315.372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(OC(=C1S(=O)(=O)NCC=2SC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO5S2/c1-7-10(12(14)15)11(8(2)18-7)20(16,17)13-6-9-4-3-5-19-9/h3-5,13H,6H2,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=BXMCNOINQHTKEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethyl-4-[[(2-thienylmethyl)amino]sulfonyl]-3-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.61 Ų | RDKit |
| LogP | 2.13464 | RDKit |
| 2.1346 | RDKit | |
| Molar Refractivity | 73.48580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 315.023514516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 315.37 g/mol. Edit any field — others recompute live.
