(4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

C24H19BrO6S — CID 118988347

IUPAC(4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESO=S(=O)(Oc1ccc(Br)cc1)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIInChI=1S/C24H19BrO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
InChIKeyCUIVJALDVYFMBH-YZUZCNPQSA-N
MW515.38 g/mol
LogP4.72
Rot. Bonds5

About (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

(4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 118988347) has the molecular formula C24H19BrO6S and a molecular weight of 515.38 g/mol. Its IUPAC name is (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Name(4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID118988347
Molecular FormulaC24H19BrO6S
Molecular Weight515.38 g/mol
Exact Mass514.01
IUPAC Name(4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESO=S(=O)(Oc1ccc(Br)cc1)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIInChI=1S/C24H19BrO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
InChIKeyCUIVJALDVYFMBH-YZUZCNPQSA-N
XLogP4.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 54.72
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 (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 118988347) is (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate is O=S(=O)(Oc1ccc(Br)cc1)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1.
What is the InChIKey of (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is CUIVJALDVYFMBH-YZUZCNPQSA-N. The full InChI is InChI=1S/C24H19BrO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1.
What are the key properties of (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
(4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 515.38 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 118988347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).