structural formula
| business number | 03py |
|---|---|
| molecular formula | c8h8f3n3o4s2 |
| molecular weight | 331.29 |
| label |
3,4-dihydro-6-(trifluoromethyl)-2h-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, heterocyclic compounds |
numbering system
cas number:135-09-1
mdl number:mfcd00057316
einecs number:205-173-8
rtecs number:dk9625000
brn number:none
pubchem number:24895529
physical property data
none
toxicological data
acute toxicity data :
mouse sutra mouthld50：>10mg/kg
mouse abdominal cavity ld50：6280mg/kg
mouse vein ld50：750mg/kg
mouse intestine outside ld50: 1182mg/kg
ecological data
none
molecular structure data
molecular property data:
1、 molar refractive index：62.88
2、 molar volume（m3/mol):197.3
3、 isotonic specific volume（90.2k）：518.1
4、 surface tension（3.0 dyne/cm span>):47.5
5、 polarizability（ 0.5 10-24cm3): 24.92
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 3
3. number of hydrogen bond acceptors: 10
4. number of rotatable chemical bonds: 1
5. number of tautomers: none
6. topological molecule polar surface area 135
7. number of heavy atoms: 20
8. surface charge: 0
9. complexity: 578
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
-orphan” align=left>5 , polarization rate(0.5 10-24cm3 ): 24.92
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 3
3. number of hydrogen bond acceptors: 10
4. number of rotatable chemical bonds: 1
5. number of tautomers: none
6. topological molecule polar surface area 135
7. number of heavy atoms: 20
8. surface charge: 0
9. complexity: 578
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
