(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

C26H24O7S2 — CID 70696352

About (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 70696352) has the molecular formula C26H24O7S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

• Compound Name: (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
• PubChem CID: 70696352
• Molecular Formula: C26H24O7S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.10
• IUPAC Name: (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
• SMILES: Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(O)cc3)CC1S2=O
• InChI: InChI=1S/C26H24O7S2/c1-14-11-17(28)5-9-20(14)24-22-13-23(35(31,32)33-19-7-3-16(27)4-8-19)26(34(22)30)25(24)21-10-6-18(29)12-15(21)2/h3-12,22-23,26-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1
• InChIKey: OPCKKNFHHLJWEA-XMWURMFISA-N
• XLogP: 4.01
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?

The IUPAC name of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 70696352) is (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.

What is the SMILES notation for (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?

The canonical SMILES for (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccc(O)cc3)CC1S2=O.

What is the InChIKey of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?

The InChIKey is OPCKKNFHHLJWEA-XMWURMFISA-N. The full InChI is InChI=1S/C26H24O7S2/c1-14-11-17(28)5-9-20(14)24-22-13-23(35(31,32)33-19-7-3-16(27)4-8-19)26(34(22)30)25(24)21-10-6-18(29)12-15(21)2/h3-12,22-23,26-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1.

What are the key properties of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?

(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 512.61 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 70696352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).