3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid

C3H5F4NO3S — CID 58691930

IUPAC3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid
SMILESNCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H5F4NO3S/c4-2(5,1-8)3(6,7)12(9,10)11/h1,8H2,(H,9,10,11)
InChIKeyQBEYUUWBXNFOOT-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.06
Rot. Bonds3

About 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid

3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid (PubChem CID 58691930) has the molecular formula C3H5F4NO3S and a molecular weight of 211.14 g/mol. Its IUPAC name is 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid
PubChem CID58691930
Molecular FormulaC3H5F4NO3S
Molecular Weight211.14 g/mol
Exact Mass210.99
IUPAC Name3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid
SMILESNCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C3H5F4NO3S/c4-2(5,1-8)3(6,7)12(9,10)11/h1,8H2,(H,9,10,11)
InChIKeyQBEYUUWBXNFOOT-UHFFFAOYSA-N
XLogP0.06
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The IUPAC name of 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid (CID 58691930) is 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid is NCC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The InChIKey is QBEYUUWBXNFOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F4NO3S/c4-2(5,1-8)3(6,7)12(9,10)11/h1,8H2,(H,9,10,11).
What are the key properties of 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid has a molecular weight of 211.14 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,2,2-tetrafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).