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

C26H24O6S2 — CID 70692196

IUPACphenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3)CC1S2=O
InChIInChI=1S/C26H24O6S2/c1-15-12-17(27)8-10-20(15)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)21-11-9-18(28)13-16(21)2/h3-13,22-23,26-28H,14H2,1-2H3/t22?,23-,26+,33?/m0/s1
InChIKeyWTJIWNQLQUCGTK-CZOVBJCCSA-N
MW496.61 g/mol
LogP4.31
Rot. Bonds5

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

phenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 70692196) has the molecular formula C26H24O6S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is phenyl (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 Namephenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID70692196
Molecular FormulaC26H24O6S2
Molecular Weight496.61 g/mol
Exact Mass496.10
IUPAC Namephenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3)CC1S2=O
InChIInChI=1S/C26H24O6S2/c1-15-12-17(27)8-10-20(15)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)21-11-9-18(28)13-16(21)2/h3-13,22-23,26-28H,14H2,1-2H3/t22?,23-,26+,33?/m0/s1
InChIKeyWTJIWNQLQUCGTK-CZOVBJCCSA-N
XLogP4.31
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (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 phenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 70692196) is phenyl (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 phenyl (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 phenyl (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)Oc3ccccc3)CC1S2=O.
What is the InChIKey of phenyl (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 WTJIWNQLQUCGTK-CZOVBJCCSA-N. The full InChI is InChI=1S/C26H24O6S2/c1-15-12-17(27)8-10-20(15)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)21-11-9-18(28)13-16(21)2/h3-13,22-23,26-28H,14H2,1-2H3/t22?,23-,26+,33?/m0/s1.
What are the key properties of phenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
phenyl (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 496.61 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (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 70692196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).