2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium

C8H19FNO3S2+ — CID 59017154

IUPAC2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium
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/p+1
InChIKeySYYKZWDVIBCMNZ-UHFFFAOYSA-O
MW260.38 g/mol
LogP0.65
Rot. Bonds8

About 2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium

2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium (PubChem CID 59017154) has the molecular formula C8H19FNO3S2+ and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium.

Molecular Properties

Compound Name2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium
PubChem CID59017154
Molecular FormulaC8H19FNO3S2+
Molecular Weight260.38 g/mol
Exact Mass260.08
IUPAC Name2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium
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/p+1
InChIKeySYYKZWDVIBCMNZ-UHFFFAOYSA-O
XLogP0.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium?
The IUPAC name of 2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium (CID 59017154) is 2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium.
What is the SMILES notation for 2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium?
The canonical SMILES for 2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium is C[N+](C)(CCSCCF)CCS(=O)(=O)O.
What is the InChIKey of 2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium?
The InChIKey is SYYKZWDVIBCMNZ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium?
2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium has a molecular weight of 260.38 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethylsulfanyl)ethyl-dimethyl-(2-sulfoethyl)azanium is sourced from PubChem (CID 59017154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).