cyclopentylidenemethyl 4-bromobenzenesulfonate

C12H13BrO3S — CID 125472393

IUPACcyclopentylidenemethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OC=C1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3S/c13-11-5-7-12(8-6-11)17(14,15)16-9-10-3-1-2-4-10/h5-9H,1-4H2
InChIKeyXDCFHSUIWPTSQN-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.61
Rot. Bonds3

About cyclopentylidenemethyl 4-bromobenzenesulfonate

cyclopentylidenemethyl 4-bromobenzenesulfonate (PubChem CID 125472393) has the molecular formula C12H13BrO3S and a molecular weight of 317.20 g/mol. Its IUPAC name is cyclopentylidenemethyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Namecyclopentylidenemethyl 4-bromobenzenesulfonate
PubChem CID125472393
Molecular FormulaC12H13BrO3S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Namecyclopentylidenemethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OC=C1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3S/c13-11-5-7-12(8-6-11)17(14,15)16-9-10-3-1-2-4-10/h5-9H,1-4H2
InChIKeyXDCFHSUIWPTSQN-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonic acid, 4-bromo-, sodium salt (1:1)
CID 23678884
Benzenesulfonic acid, 4-bromo-, methyl ester
CID 220967
Neopentyl 4-bromobenzenesulfonate
CID 2802228
Benzenesulfonic acid, 4-bromo-, 1-ethylpropyl ester
CID 206767
Propan-2-yl 2-bromobenzene-1-sulfonate
CID 10684044
2,2,2-Trifluoroethyl 4-bromobenzenesulfonate
CID 3817569
[8,8,8-Trifluoro-4-(trifluoromethyl)octa-4,5-dienyl] 4-bromobenzenesulfonate
CID 154708675
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

Frequently Asked Questions

What is the IUPAC name of cyclopentylidenemethyl 4-bromobenzenesulfonate?
The IUPAC name of cyclopentylidenemethyl 4-bromobenzenesulfonate (CID 125472393) is cyclopentylidenemethyl 4-bromobenzenesulfonate.
What is the SMILES notation for cyclopentylidenemethyl 4-bromobenzenesulfonate?
The canonical SMILES for cyclopentylidenemethyl 4-bromobenzenesulfonate is O=S(=O)(OC=C1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of cyclopentylidenemethyl 4-bromobenzenesulfonate?
The InChIKey is XDCFHSUIWPTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3S/c13-11-5-7-12(8-6-11)17(14,15)16-9-10-3-1-2-4-10/h5-9H,1-4H2.
What are the key properties of cyclopentylidenemethyl 4-bromobenzenesulfonate?
cyclopentylidenemethyl 4-bromobenzenesulfonate has a molecular weight of 317.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylidenemethyl 4-bromobenzenesulfonate is sourced from PubChem (CID 125472393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).