(4-bromophenyl) ethanesulfonate

C8H9BrO3S — CID 130733749

IUPAC(4-bromophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO3S/c1-2-13(10,11)12-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKeyIIFVTOIMUKVBPR-UHFFFAOYSA-N
MW265.13 g/mol
LogP2.18
Rot. Bonds3

About (4-bromophenyl) ethanesulfonate

(4-bromophenyl) ethanesulfonate (PubChem CID 130733749) has the molecular formula C8H9BrO3S and a molecular weight of 265.13 g/mol. Its IUPAC name is (4-bromophenyl) ethanesulfonate.

Molecular Properties

Compound Name(4-bromophenyl) ethanesulfonate
PubChem CID130733749
Molecular FormulaC8H9BrO3S
Molecular Weight265.13 g/mol
Exact Mass263.95
IUPAC Name(4-bromophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO3S/c1-2-13(10,11)12-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKeyIIFVTOIMUKVBPR-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 52.18
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 (4-bromophenyl) ethanesulfonate?
The IUPAC name of (4-bromophenyl) ethanesulfonate (CID 130733749) is (4-bromophenyl) ethanesulfonate.
What is the SMILES notation for (4-bromophenyl) ethanesulfonate?
The canonical SMILES for (4-bromophenyl) ethanesulfonate is CCS(=O)(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) ethanesulfonate?
The InChIKey is IIFVTOIMUKVBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3S/c1-2-13(10,11)12-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3.
What are the key properties of (4-bromophenyl) ethanesulfonate?
(4-bromophenyl) ethanesulfonate has a molecular weight of 265.13 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) ethanesulfonate is sourced from PubChem (CID 130733749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).