3-phenylpropyl 4-bromobenzenesulfonate

C15H15BrO3S — CID 89122001

IUPAC3-phenylpropyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrO3S/c16-14-8-10-15(11-9-14)20(17,18)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyUYTXSZUHUORABE-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.79
Rot. Bonds6

About 3-phenylpropyl 4-bromobenzenesulfonate

3-phenylpropyl 4-bromobenzenesulfonate (PubChem CID 89122001) has the molecular formula C15H15BrO3S and a molecular weight of 355.25 g/mol. Its IUPAC name is 3-phenylpropyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name3-phenylpropyl 4-bromobenzenesulfonate
PubChem CID89122001
Molecular FormulaC15H15BrO3S
Molecular Weight355.25 g/mol
Exact Mass353.99
IUPAC Name3-phenylpropyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrO3S/c16-14-8-10-15(11-9-14)20(17,18)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyUYTXSZUHUORABE-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylethyl benzenesulfonate
CID 12759823
Cyclohexyl brosylate
CID 14266034
4-Bromophenethyl 4-methylbenzenesulfonate
CID 14606696
Dodecyl 4-bromobenzenesulfonate
CID 458331
2-[3-(Trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate
CID 23000986
2-Phenylethyl 4-bromo-3-(trifluoromethyl)benzenesulfonate
CID 53979512
Toluene-4-sulfonic acid 3-(5-bromo-2-fluoro-phenyl)-propyl ester
CID 59305329
toluene-4-sulfonic acid (S)-2-(3-bromophenyl)-2-fluoro-ethyl ester
CID 59790335
[2-(3-Bromophenyl)-2-fluoroethyl] 4-methylbenzenesulfonate
CID 72562857
[(1S)-1-(3-bromo-4-fluorophenyl)ethyl] 4-bromobenzenesulfonate
CID 89370438
2-(2-Bromophenyl)ethyl 4-methylbenzene-1-sulfonate
CID 10915241
2-(Cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate
CID 13130151

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-bromobenzenesulfonate?
The IUPAC name of 3-phenylpropyl 4-bromobenzenesulfonate (CID 89122001) is 3-phenylpropyl 4-bromobenzenesulfonate.
What is the SMILES notation for 3-phenylpropyl 4-bromobenzenesulfonate?
The canonical SMILES for 3-phenylpropyl 4-bromobenzenesulfonate is O=S(=O)(OCCCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 3-phenylpropyl 4-bromobenzenesulfonate?
The InChIKey is UYTXSZUHUORABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S/c16-14-8-10-15(11-9-14)20(17,18)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2.
What are the key properties of 3-phenylpropyl 4-bromobenzenesulfonate?
3-phenylpropyl 4-bromobenzenesulfonate has a molecular weight of 355.25 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-bromobenzenesulfonate is sourced from PubChem (CID 89122001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).