Sulfuretin

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Sulfuretin structural formula

Structural formula

Business number 03BM
Molecular formula C15H10O5
Molecular weight 270.24
label

2-(3,4-Dihydroxybenzylidene)-6-hydroxy-2H-benzofuran-3-one,

(Z)-2-[(3,4-Dihydroxyphenyl)methylene]-6-hydroxy-2H-benzofuran-3-one,

aliphatic compounds

Numbering system

CAS number:120-05-8

MDL number:MFCD00017304

EINECS number:None

RTECS number:204-366-4

BRN number:None

PubChem ID:None

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:


1, Moore Refractive index: 71.83


2, Molar volume (m 3/mol):169.1


3 Isotonic specific volume (90.2K) :521.4


4, Surface Tension (dyne/cm):90.3


5 Polarizability (10-24cm3):28.47

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.5

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 77

6. Topological molecule polar surface area 87

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 419

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: 1

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

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Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.5

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 77

6. Topological molecule polar surface area 87

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 419

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: 1

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

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