Benzothiazine

Benzothiazine Structural Formula

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

This article is from the Internet, does not represent the position of Toluene diisocyanate reproduced please specify the source.https://www.chemicalchem.com/archives/28985

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