2-fluoroethyl 4-bromobenzenesulfonate

C8H8BrFO3S — CID 11550939

IUPAC2-fluoroethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCF)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrFO3S/c9-7-1-3-8(4-2-7)14(11,12)13-6-5-10/h1-4H,5-6H2
InChIKeyFPTGRXPRJSRUMH-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.12
Rot. Bonds4

About 2-fluoroethyl 4-bromobenzenesulfonate

2-fluoroethyl 4-bromobenzenesulfonate (PubChem CID 11550939) has the molecular formula C8H8BrFO3S and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-fluoroethyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name2-fluoroethyl 4-bromobenzenesulfonate
PubChem CID11550939
Molecular FormulaC8H8BrFO3S
Molecular Weight283.12 g/mol
Exact Mass281.94
IUPAC Name2-fluoroethyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OCCF)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrFO3S/c9-7-1-3-8(4-2-7)14(11,12)13-6-5-10/h1-4H,5-6H2
InChIKeyFPTGRXPRJSRUMH-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.12
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 2-fluoroethyl 4-bromobenzenesulfonate?
The IUPAC name of 2-fluoroethyl 4-bromobenzenesulfonate (CID 11550939) is 2-fluoroethyl 4-bromobenzenesulfonate.
What is the SMILES notation for 2-fluoroethyl 4-bromobenzenesulfonate?
The canonical SMILES for 2-fluoroethyl 4-bromobenzenesulfonate is O=S(=O)(OCCF)c1ccc(Br)cc1.
What is the InChIKey of 2-fluoroethyl 4-bromobenzenesulfonate?
The InChIKey is FPTGRXPRJSRUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO3S/c9-7-1-3-8(4-2-7)14(11,12)13-6-5-10/h1-4H,5-6H2.
What are the key properties of 2-fluoroethyl 4-bromobenzenesulfonate?
2-fluoroethyl 4-bromobenzenesulfonate has a molecular weight of 283.12 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-bromobenzenesulfonate is sourced from PubChem (CID 11550939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).