[2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate

C22H21BrO5S — CID 23257255

IUPAC[2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate
SMILESCOc1ccc(CC(O)Cc2ccccc2OS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H21BrO5S/c1-27-20-10-6-16(7-11-20)14-19(24)15-17-4-2-3-5-22(17)28-29(25,26)21-12-8-18(23)9-13-21/h2-13,19,24H,14-15H2,1H3
InChIKeyHPGAHQWXJPWYAA-UHFFFAOYSA-N
MW477.38 g/mol
LogP4.37
Rot. Bonds8

About [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate

[2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate (PubChem CID 23257255) has the molecular formula C22H21BrO5S and a molecular weight of 477.38 g/mol. Its IUPAC name is [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate
PubChem CID23257255
Molecular FormulaC22H21BrO5S
Molecular Weight477.38 g/mol
Exact Mass476.03
IUPAC Name[2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate
SMILESCOc1ccc(CC(O)Cc2ccccc2OS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H21BrO5S/c1-27-20-10-6-16(7-11-20)14-19(24)15-17-4-2-3-5-22(17)28-29(25,26)21-12-8-18(23)9-13-21/h2-13,19,24H,14-15H2,1H3
InChIKeyHPGAHQWXJPWYAA-UHFFFAOYSA-N
XLogP4.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate?
The IUPAC name of [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate (CID 23257255) is [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate?
The canonical SMILES for [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate is COc1ccc(CC(O)Cc2ccccc2OS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate?
The InChIKey is HPGAHQWXJPWYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO5S/c1-27-20-10-6-16(7-11-20)14-19(24)15-17-4-2-3-5-22(17)28-29(25,26)21-12-8-18(23)9-13-21/h2-13,19,24H,14-15H2,1H3.
What are the key properties of [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate?
[2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate has a molecular weight of 477.38 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-hydroxy-3-(4-methoxyphenyl)propyl]phenyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 23257255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).