2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride

C8H12FNO3S — CID 174558706

IUPAC2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
SMILESF.NCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H11NO3S.FH/c9-6-5-7-3-1-2-4-8(7)13(10,11)12;/h1-4H,5-6,9H2,(H,10,11,12);1H
InChIKeyFFGPIOXJEILAOE-UHFFFAOYSA-N
MW221.25 g/mol
LogP0.59
Rot. Bonds3

About 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride

2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride (PubChem CID 174558706) has the molecular formula C8H12FNO3S and a molecular weight of 221.25 g/mol. Its IUPAC name is 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride.

Molecular Properties

Compound Name2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
PubChem CID174558706
Molecular FormulaC8H12FNO3S
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
SMILESF.NCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H11NO3S.FH/c9-6-5-7-3-1-2-4-8(7)13(10,11)12;/h1-4H,5-6,9H2,(H,10,11,12);1H
InChIKeyFFGPIOXJEILAOE-UHFFFAOYSA-N
XLogP0.59
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
2-(2-bromoethyl)benzenesulfonic acid
CID 54404796
2-(2-methylsulfonylphenyl)ethanamine;hydrochloride
CID 86222883
2-[2-(2-fluoroethylsulfonyl)phenyl]ethanamine
CID 84694592
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
2-(12-sulfododecyl)benzenesulfonic acid
CID 170699177
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride?
The IUPAC name of 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride (CID 174558706) is 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride.
What is the SMILES notation for 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride?
The canonical SMILES for 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride is F.NCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride?
The InChIKey is FFGPIOXJEILAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.FH/c9-6-5-7-3-1-2-4-8(7)13(10,11)12;/h1-4H,5-6,9H2,(H,10,11,12);1H.
What are the key properties of 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride?
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride has a molecular weight of 221.25 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride is sourced from PubChem (CID 174558706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).