2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate

C14H17BrO3S — CID 13130151

IUPAC2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCC1=CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3S/c15-13-6-8-14(9-7-13)19(16,17)18-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2
InChIKeyQOZTVVBZCALWKI-UHFFFAOYSA-N
MW345.26 g/mol
LogP4.04
Rot. Bonds5

About 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate

2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate (PubChem CID 13130151) has the molecular formula C14H17BrO3S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate
PubChem CID13130151
Molecular FormulaC14H17BrO3S
Molecular Weight345.26 g/mol
Exact Mass344.01
IUPAC Name2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCC1=CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3S/c15-13-6-8-14(9-7-13)19(16,17)18-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2
InChIKeyQOZTVVBZCALWKI-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate?
The IUPAC name of 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate (CID 13130151) is 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate.
What is the SMILES notation for 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate?
The canonical SMILES for 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate is O=S(=O)(OCCC1=CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate?
The InChIKey is QOZTVVBZCALWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3S/c15-13-6-8-14(9-7-13)19(16,17)18-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2.
What are the key properties of 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate?
2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate has a molecular weight of 345.26 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate is sourced from PubChem (CID 13130151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).