2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate

C8H18FNO3S2 — CID 59017153

IUPAC2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate
SMILESC[N+](C)(CCSCCF)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H18FNO3S2/c1-10(2,4-7-14-6-3-9)5-8-15(11,12)13/h3-8H2,1-2H3
InChIKeySYYKZWDVIBCMNZ-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.31
Rot. Bonds8

About 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate

2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate (PubChem CID 59017153) has the molecular formula C8H18FNO3S2 and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate
PubChem CID59017153
Molecular FormulaC8H18FNO3S2
Molecular Weight259.37 g/mol
Exact Mass259.07
IUPAC Name2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate
SMILESC[N+](C)(CCSCCF)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H18FNO3S2/c1-10(2,4-7-14-6-3-9)5-8-15(11,12)13/h3-8H2,1-2H3
InChIKeySYYKZWDVIBCMNZ-UHFFFAOYSA-N
XLogP0.31
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate?
The IUPAC name of 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate (CID 59017153) is 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate?
The canonical SMILES for 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate is C[N+](C)(CCSCCF)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate?
The InChIKey is SYYKZWDVIBCMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18FNO3S2/c1-10(2,4-7-14-6-3-9)5-8-15(11,12)13/h3-8H2,1-2H3.
What are the key properties of 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate?
2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate has a molecular weight of 259.37 g/mol, XLogP of 0.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroethylsulfanyl)ethyl-dimethylazaniumyl]ethanesulfonate is sourced from PubChem (CID 59017153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).