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

C25H21BrO5S — CID 123133789

IUPAC(4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1ccc(C2=C(c3ccc(O)cc3)[C@@H]3C[C@H](S(=O)(=O)Oc4ccc(Br)cc4)[C@H]2O3)cc1
InChIInChI=1S/C25H21BrO5S/c1-15-2-4-17(5-3-15)24-23(16-6-10-19(27)11-7-16)21-14-22(25(24)30-21)32(28,29)31-20-12-8-18(26)9-13-20/h2-13,21-22,25,27H,14H2,1H3/t21-,22-,25+/m0/s1
InChIKeyHBILILYXPBAMIU-WRALFONMSA-N
MW513.41 g/mol
LogP5.32
Rot. Bonds5

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

(4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 123133789) has the molecular formula C25H21BrO5S and a molecular weight of 513.41 g/mol. Its IUPAC name is (4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Name(4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID123133789
Molecular FormulaC25H21BrO5S
Molecular Weight513.41 g/mol
Exact Mass512.03
IUPAC Name(4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1ccc(C2=C(c3ccc(O)cc3)[C@@H]3C[C@H](S(=O)(=O)Oc4ccc(Br)cc4)[C@H]2O3)cc1
InChIInChI=1S/C25H21BrO5S/c1-15-2-4-17(5-3-15)24-23(16-6-10-19(27)11-7-16)21-14-22(25(24)30-21)32(28,29)31-20-12-8-18(26)9-13-20/h2-13,21-22,25,27H,14H2,1H3/t21-,22-,25+/m0/s1
InChIKeyHBILILYXPBAMIU-WRALFONMSA-N
XLogP5.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of (4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 123133789) is (4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for (4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for (4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate is Cc1ccc(C2=C(c3ccc(O)cc3)[C@@H]3C[C@H](S(=O)(=O)Oc4ccc(Br)cc4)[C@H]2O3)cc1.
What is the InChIKey of (4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is HBILILYXPBAMIU-WRALFONMSA-N. The full InChI is InChI=1S/C25H21BrO5S/c1-15-2-4-17(5-3-15)24-23(16-6-10-19(27)11-7-16)21-14-22(25(24)30-21)32(28,29)31-20-12-8-18(26)9-13-20/h2-13,21-22,25,27H,14H2,1H3/t21-,22-,25+/m0/s1.
What are the key properties of (4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate?
(4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 513.41 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (1S,2S,4S)-5-(4-hydroxyphenyl)-6-(4-methylphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 123133789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).