3-bromo-2-(2-fluoroethyl)benzenesulfonate

C8H7BrFO3S- — CID 53417074

IUPAC3-bromo-2-(2-fluoroethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(Br)c1CCF
InChIInChI=1S/C8H8BrFO3S/c9-7-2-1-3-8(14(11,12)13)6(7)4-5-10/h1-3H,4-5H2,(H,11,12,13)/p-1
InChIKeyWEYMRRXEJOXGAF-UHFFFAOYSA-M
MW282.11 g/mol
LogP1.87
Rot. Bonds3

About 3-bromo-2-(2-fluoroethyl)benzenesulfonate

3-bromo-2-(2-fluoroethyl)benzenesulfonate (PubChem CID 53417074) has the molecular formula C8H7BrFO3S- and a molecular weight of 282.11 g/mol. Its IUPAC name is 3-bromo-2-(2-fluoroethyl)benzenesulfonate.

Molecular Properties

Compound Name3-bromo-2-(2-fluoroethyl)benzenesulfonate
PubChem CID53417074
Molecular FormulaC8H7BrFO3S-
Molecular Weight282.11 g/mol
Exact Mass280.93
IUPAC Name3-bromo-2-(2-fluoroethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(Br)c1CCF
InChIInChI=1S/C8H8BrFO3S/c9-7-2-1-3-8(14(11,12)13)6(7)4-5-10/h1-3H,4-5H2,(H,11,12,13)/p-1
InChIKeyWEYMRRXEJOXGAF-UHFFFAOYSA-M
XLogP1.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-fluoroethyl)benzenesulfonate?
The IUPAC name of 3-bromo-2-(2-fluoroethyl)benzenesulfonate (CID 53417074) is 3-bromo-2-(2-fluoroethyl)benzenesulfonate.
What is the SMILES notation for 3-bromo-2-(2-fluoroethyl)benzenesulfonate?
The canonical SMILES for 3-bromo-2-(2-fluoroethyl)benzenesulfonate is O=S(=O)([O-])c1cccc(Br)c1CCF.
What is the InChIKey of 3-bromo-2-(2-fluoroethyl)benzenesulfonate?
The InChIKey is WEYMRRXEJOXGAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8BrFO3S/c9-7-2-1-3-8(14(11,12)13)6(7)4-5-10/h1-3H,4-5H2,(H,11,12,13)/p-1.
What are the key properties of 3-bromo-2-(2-fluoroethyl)benzenesulfonate?
3-bromo-2-(2-fluoroethyl)benzenesulfonate has a molecular weight of 282.11 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-fluoroethyl)benzenesulfonate is sourced from PubChem (CID 53417074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).