4-nitrobenzenesulfonic acid

Structural formula

Business number	03RZ
Molecular formula	C6H5NO5S
Molecular weight	203.17
label	aromatic compounds

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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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