benzothiazine
structural formula
| business number | 023e |
|---|---|
| molecular formula | c15h14cln3o4s3 |
| molecular weight | 431.94 |
| label |
benzyl sulfide chlorothiazide, benzothiazide, 3-((benzylthio)methyl)-6-chloro-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide |
numbering system
cas number:91-33-8
mdl number:mfcd00078969
einecs number:202-061-0
rtecs number:dk8400000
brn number:none
pubchem number:24891974
physical property data
none
toxicological data
none
ecological data
none
molecular structure data
1. molar refractive index: 103.96
2. molar volume (cm3/mol): 259.0
3. isotonic specific volume (90.2k ): 756.4
4. surface tension (dyne/cm): 72.6
5. polarizability (10-24cm3): 41.21
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 2
3. number of hydrogen bond acceptors: 7
4. number of rotatable chemical bonds: 5
5. number of tautomers: 3
6. topological molecule polar surface area 161
7. number of heavy atoms: 26
8. surface charge: 0
9. complexity: 739
10. number of isotope atoms: 0
11. determine the number of atomic stereocenters: 0
12. uncertain number of atomic stereocenters: 0
13. determine the number of chemical bond stereocenters: 0
14. number of uncertain chemical bond stereocenters: 0
15. number of covalent bond units: 1
properties and stability
none
storage method
none
synthesis method
none
purpose
none
