3-ethylpent-4-enyl 4-bromobenzenesulfonate

C13H17BrO3S — CID 54368150

IUPAC3-ethylpent-4-enyl 4-bromobenzenesulfonate
SMILESC=CC(CC)CCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3S/c1-3-11(4-2)9-10-17-18(15,16)13-7-5-12(14)6-8-13/h3,5-8,11H,1,4,9-10H2,2H3
InChIKeyURFQNEUOVPJRFB-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.76
Rot. Bonds7

About 3-ethylpent-4-enyl 4-bromobenzenesulfonate

3-ethylpent-4-enyl 4-bromobenzenesulfonate (PubChem CID 54368150) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-ethylpent-4-enyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name3-ethylpent-4-enyl 4-bromobenzenesulfonate
PubChem CID54368150
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name3-ethylpent-4-enyl 4-bromobenzenesulfonate
SMILESC=CC(CC)CCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3S/c1-3-11(4-2)9-10-17-18(15,16)13-7-5-12(14)6-8-13/h3,5-8,11H,1,4,9-10H2,2H3
InChIKeyURFQNEUOVPJRFB-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonic acid, 4-bromo-, methyl ester
CID 220967
Neopentyl 4-bromobenzenesulfonate
CID 2802228
Benzenesulfonic acid, 4-bromo-, 1-ethylpropyl ester
CID 206767
4-Methoxy-4-methylpentan-2-yl 4-bromobenzene-1-sulfonate
CID 211600
[8,8,8-Trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate
CID 154708675
Cyclopentylidenemethyl 4-bromobenzenesulfonate
CID 125472393
Methyl 4-bromobenzenesulfinate
CID 11064369
Ethyl 4-bromobenzenesulfonate
CID 11536282
Cyclohexyl brosylate
CID 14266034
Propan-2-yl 4-bromobenzenesulfonate
CID 14663137
Butan-2-yl 4-bromobenzenesulfonate
CID 14740659
n-Butyl brosylate
CID 85826904

Frequently Asked Questions

What is the IUPAC name of 3-ethylpent-4-enyl 4-bromobenzenesulfonate?
The IUPAC name of 3-ethylpent-4-enyl 4-bromobenzenesulfonate (CID 54368150) is 3-ethylpent-4-enyl 4-bromobenzenesulfonate.
What is the SMILES notation for 3-ethylpent-4-enyl 4-bromobenzenesulfonate?
The canonical SMILES for 3-ethylpent-4-enyl 4-bromobenzenesulfonate is C=CC(CC)CCOS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-ethylpent-4-enyl 4-bromobenzenesulfonate?
The InChIKey is URFQNEUOVPJRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-3-11(4-2)9-10-17-18(15,16)13-7-5-12(14)6-8-13/h3,5-8,11H,1,4,9-10H2,2H3.
What are the key properties of 3-ethylpent-4-enyl 4-bromobenzenesulfonate?
3-ethylpent-4-enyl 4-bromobenzenesulfonate has a molecular weight of 333.25 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpent-4-enyl 4-bromobenzenesulfonate is sourced from PubChem (CID 54368150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).