[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate

C23H21BrO5S — CID 10624885

IUPAC[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
SMILESCO[C@H](c1ccccc1OS(=O)(=O)c1ccc(C)cc1)[C@@H](Br)C(=O)c1ccccc1
InChIInChI=1S/C23H21BrO5S/c1-16-12-14-18(15-13-16)30(26,27)29-20-11-7-6-10-19(20)23(28-2)21(24)22(25)17-8-4-3-5-9-17/h3-15,21,23H,1-2H3/t21-,23+/m0/s1
InChIKeyLSJMOWOVAUIRIJ-JTHBVZDNSA-N
MW489.39 g/mol
LogP5.10
Rot. Bonds8

About [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate

[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 10624885) has the molecular formula C23H21BrO5S and a molecular weight of 489.39 g/mol. Its IUPAC name is [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
PubChem CID10624885
Molecular FormulaC23H21BrO5S
Molecular Weight489.39 g/mol
Exact Mass488.03
IUPAC Name[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
SMILESCO[C@H](c1ccccc1OS(=O)(=O)c1ccc(C)cc1)[C@@H](Br)C(=O)c1ccccc1
InChIInChI=1S/C23H21BrO5S/c1-16-12-14-18(15-13-16)30(26,27)29-20-11-7-6-10-19(20)23(28-2)21(24)22(25)17-8-4-3-5-9-17/h3-15,21,23H,1-2H3/t21-,23+/m0/s1
InChIKeyLSJMOWOVAUIRIJ-JTHBVZDNSA-N
XLogP5.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 164684967
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
CID 20540106
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate
CID 23034221
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
CID 15353627
N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102280793

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate (CID 10624885) is [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate is CO[C@H](c1ccccc1OS(=O)(=O)c1ccc(C)cc1)[C@@H](Br)C(=O)c1ccccc1.
What is the InChIKey of [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is LSJMOWOVAUIRIJ-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H21BrO5S/c1-16-12-14-18(15-13-16)30(26,27)29-20-11-7-6-10-19(20)23(28-2)21(24)22(25)17-8-4-3-5-9-17/h3-15,21,23H,1-2H3/t21-,23+/m0/s1.
What are the key properties of [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate?
[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 489.39 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10624885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).