Back to Search
Molecule
Bosentan Monohydrate
CAS: 157212-55-0 · C27H31N5O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 157212-55-0
- Molecular Formula
- C27H31N5O7S
- Molecular Mass
- 569.64 g/mol
Identifiers
CAS Registry Number
157212-55-0
SMILES
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.O
InChI Key
SXTRWVVIEPWAKM-UHFFFAOYSA-N
InChI
InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2
Names and Synonyms
- Bosentan Monohydrate Synonym
- Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2′-bipyrimidin]-4-yl]-, hydrate (1:1) Synonym
- Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2′-bipyrimidin]-4-yl]-, monohydrate Synonym
- Bosentan hydrate Synonym
- Bosentan monohydrate Synonym
- Stayveer Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 569.64 g/mol | CAS Common Chemistry |
| 569.6400000000002 g/mol | RDKit | |
| 569.633 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1N=C(N=C(OCCO)C1OC=2C=CC=CC2OC)C3=NC=CC=N3)C4=CC=C(C=C4)C(C)(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SXTRWVVIEPWAKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-118 °C | CAS Common Chemistry |
| Name | Bosentan monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 177.15 Ų | RDKit |
| 184.76 Ų | chempirical lib | |
| LogP | 3.379200000000003 | RDKit |
| 3.3792 | RDKit | |
| Molar Refractivity | 148.27109999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2593 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 569.194419332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 569.64 g/mol. Edit any field — others recompute live.
