2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate

C16H21BrO3S — CID 13130153

IUPAC2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCC/C1=C/CCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrO3S/c17-15-8-10-16(11-9-15)21(18,19)20-13-12-14-6-4-2-1-3-5-7-14/h6,8-11H,1-5,7,12-13H2/b14-6+
InChIKeySGCIEJVXJYIQOT-MKMNVTDBSA-N
MW373.31 g/mol
LogP4.83
Rot. Bonds5

About 2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate

2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate (PubChem CID 13130153) has the molecular formula C16H21BrO3S and a molecular weight of 373.31 g/mol. Its IUPAC name is 2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate
PubChem CID13130153
Molecular FormulaC16H21BrO3S
Molecular Weight373.31 g/mol
Exact Mass372.04
IUPAC Name2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCC/C1=C/CCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrO3S/c17-15-8-10-16(11-9-15)21(18,19)20-13-12-14-6-4-2-1-3-5-7-14/h6,8-11H,1-5,7,12-13H2/b14-6+
InChIKeySGCIEJVXJYIQOT-MKMNVTDBSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 54.83
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-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate?
The IUPAC name of 2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate (CID 13130153) is 2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate.
What is the SMILES notation for 2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate?
The canonical SMILES for 2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate is O=S(=O)(OCC/C1=C/CCCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate?
The InChIKey is SGCIEJVXJYIQOT-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H21BrO3S/c17-15-8-10-16(11-9-15)21(18,19)20-13-12-14-6-4-2-1-3-5-7-14/h6,8-11H,1-5,7,12-13H2/b14-6+.
What are the key properties of 2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate?
2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate has a molecular weight of 373.31 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate is sourced from PubChem (CID 13130153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).