sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate

C2H3BrF5NaO3S2 — CID 178081661

IUPACsodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate
SMILESO=S(=O)([O-])C(Br)CS(F)(F)(F)(F)F.[Na+]
InChIInChI=1S/C2H4BrF5O3S2.Na/c3-2(12(9,10)11)1-13(4,5,6,7)8;/h2H,1H2,(H,9,10,11);/q;+1/p-1
InChIKeyZQMOHSKJLLTQSV-UHFFFAOYSA-M
MW337.06 g/mol
LogP-0.44
Rot. Bonds3

About sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate

sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate (PubChem CID 178081661) has the molecular formula C2H3BrF5NaO3S2 and a molecular weight of 337.06 g/mol. Its IUPAC name is sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate.

Molecular Properties

Compound Namesodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate
PubChem CID178081661
Molecular FormulaC2H3BrF5NaO3S2
Molecular Weight337.06 g/mol
Exact Mass335.85
IUPAC Namesodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate
SMILESO=S(=O)([O-])C(Br)CS(F)(F)(F)(F)F.[Na+]
InChIInChI=1S/C2H4BrF5O3S2.Na/c3-2(12(9,10)11)1-13(4,5,6,7)8;/h2H,1H2,(H,9,10,11);/q;+1/p-1
InChIKeyZQMOHSKJLLTQSV-UHFFFAOYSA-M
XLogP-0.44
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.06
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate?
The IUPAC name of sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate (CID 178081661) is sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate.
What is the SMILES notation for sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate?
The canonical SMILES for sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate is O=S(=O)([O-])C(Br)CS(F)(F)(F)(F)F.[Na+].
What is the InChIKey of sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate?
The InChIKey is ZQMOHSKJLLTQSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4BrF5O3S2.Na/c3-2(12(9,10)11)1-13(4,5,6,7)8;/h2H,1H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate?
sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate has a molecular weight of 337.06 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonate is sourced from PubChem (CID 178081661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).