cyclohexyl 4-bromobenzenesulfonate

C12H15BrO3S — CID 14266034

IUPACcyclohexyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OC1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyBCSMZYFLSVSIJH-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.49
Rot. Bonds3

About cyclohexyl 4-bromobenzenesulfonate

cyclohexyl 4-bromobenzenesulfonate (PubChem CID 14266034) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is cyclohexyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Namecyclohexyl 4-bromobenzenesulfonate
PubChem CID14266034
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Namecyclohexyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OC1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyBCSMZYFLSVSIJH-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-bromobenzenesulfonate?
The IUPAC name of cyclohexyl 4-bromobenzenesulfonate (CID 14266034) is cyclohexyl 4-bromobenzenesulfonate.
What is the SMILES notation for cyclohexyl 4-bromobenzenesulfonate?
The canonical SMILES for cyclohexyl 4-bromobenzenesulfonate is O=S(=O)(OC1CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of cyclohexyl 4-bromobenzenesulfonate?
The InChIKey is BCSMZYFLSVSIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h6-9,11H,1-5H2.
What are the key properties of cyclohexyl 4-bromobenzenesulfonate?
cyclohexyl 4-bromobenzenesulfonate has a molecular weight of 319.22 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-bromobenzenesulfonate is sourced from PubChem (CID 14266034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).