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

C26H23BrO6S2 — CID 70685894

IUPAC(2-bromophenyl) (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)Oc3ccccc3Br)CC1S2=O
InChIInChI=1S/C26H23BrO6S2/c1-14-11-16(28)7-9-18(14)24-22-13-23(35(31,32)33-21-6-4-3-5-20(21)27)26(34(22)30)25(24)19-10-8-17(29)12-15(19)2/h3-12,22-23,26,28-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1
InChIKeyGNYLOJWAILHUHD-XMWURMFISA-N
MW575.50 g/mol
LogP5.07
Rot. Bonds5

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

(2-bromophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 70685894) has the molecular formula C26H23BrO6S2 and a molecular weight of 575.50 g/mol. Its IUPAC name is (2-bromophenyl) (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(2-bromophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID70685894
Molecular FormulaC26H23BrO6S2
Molecular Weight575.50 g/mol
Exact Mass574.01
IUPAC Name(2-bromophenyl) (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)Oc3ccccc3Br)CC1S2=O
InChIInChI=1S/C26H23BrO6S2/c1-14-11-16(28)7-9-18(14)24-22-13-23(35(31,32)33-21-6-4-3-5-20(21)27)26(34(22)30)25(24)19-10-8-17(29)12-15(19)2/h3-12,22-23,26,28-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1
InChIKeyGNYLOJWAILHUHD-XMWURMFISA-N
XLogP5.07
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 55.07
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 (2-bromophenyl) (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 (2-bromophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 70685894) is (2-bromophenyl) (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 (2-bromophenyl) (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 (2-bromophenyl) (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)Oc3ccccc3Br)CC1S2=O.
What is the InChIKey of (2-bromophenyl) (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 GNYLOJWAILHUHD-XMWURMFISA-N. The full InChI is InChI=1S/C26H23BrO6S2/c1-14-11-16(28)7-9-18(14)24-22-13-23(35(31,32)33-21-6-4-3-5-20(21)27)26(34(22)30)25(24)19-10-8-17(29)12-15(19)2/h3-12,22-23,26,28-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1.
What are the key properties of (2-bromophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
(2-bromophenyl) (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 575.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) (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 70685894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).