4-nitrobenzenesulfonic acid
Structural formula
| Business number | 03RZ |
|---|---|
| Molecular formula | C6H5NO5S |
| Molecular weight | 203.17 |
| label |
aromatic compounds |
Numbering system
CAS number:138-42-1
MDL number:MFCD00041886
EINECS number:205-329-5
RTECS number:None
BRN number:None
PubChem ID:None
Physical property data
None
Toxicological data
None
Ecological data
None
Molecular structure data
Molecular property data: 1、 Molar refractive index：43.13 2, Molar volume（m3/mol):124.0 3, Isotonic specific volume（90.2K）：357.3 4, Surface tension（3.0 dyne/cm):68.8 5, Polarizability（0.5 10-24 cm3):17.10
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP):0.8
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 5
4. Number of rotatable chemical bonds: 1
5. Number of tautomers:
6. Topological molecular polar surface area (TPSA):97.5
7. Number of heavy atoms: 13Calculate chemical data
1. Reference value for hydrophobic parameter calculation (XlogP):0.8 2. Number of hydrogen bond donors: 1 3. Number of hydrogen bond acceptors: 5 4. Number of rotatable chemical bonds: 1 5. Number of tautomers: 6. Topological molecular polar surface area (TPSA):97.5 7. Number of heavy atoms: 13 8. Surface charge: 0 9. Complexity: 279 10. Number of isotope atoms: 0 11. Determine the number of atomic stereocenters: 0 12. The number of uncertain atomic stereocenters: 0 13. Determine the number of stereocenters of chemical bonds: 0 14. Uncertain number of chemical bond stereocenters: 0 15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
Prepared from the hydrolysis of p-nitrobenzene sulfonyl chloride.
Purpose
This product is an organic synthesis intermediate.
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8. Surface charge: 0
9. Complexity: 279
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. The number of uncertain atomic stereocenters: 0
13. Determine the number of stereocenters of chemical bonds: 0
14. Uncertain number of chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
Prepared from the hydrolysis of p-nitrobenzene sulfonyl chloride.
Purpose
This product is an organic synthesis intermediate.
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