1-amino-2,2-difluoropropane-1-sulfonic acid

C3H7F2NO3S — CID 141149022

IUPAC1-amino-2,2-difluoropropane-1-sulfonic acid
SMILESCC(F)(F)C(N)S(=O)(=O)O
InChIInChI=1S/C3H7F2NO3S/c1-3(4,5)2(6)10(7,8)9/h2H,6H2,1H3,(H,7,8,9)
InChIKeyNVTNMIRNCHURAE-UHFFFAOYSA-N
MW175.16 g/mol
LogP-0.19
Rot. Bonds2

About 1-amino-2,2-difluoropropane-1-sulfonic acid

1-amino-2,2-difluoropropane-1-sulfonic acid (PubChem CID 141149022) has the molecular formula C3H7F2NO3S and a molecular weight of 175.16 g/mol. Its IUPAC name is 1-amino-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-2,2-difluoropropane-1-sulfonic acid
PubChem CID141149022
Molecular FormulaC3H7F2NO3S
Molecular Weight175.16 g/mol
Exact Mass175.01
IUPAC Name1-amino-2,2-difluoropropane-1-sulfonic acid
SMILESCC(F)(F)C(N)S(=O)(=O)O
InChIInChI=1S/C3H7F2NO3S/c1-3(4,5)2(6)10(7,8)9/h2H,6H2,1H3,(H,7,8,9)
InChIKeyNVTNMIRNCHURAE-UHFFFAOYSA-N
XLogP-0.19
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-0.19
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 1-amino-2,2-difluoropropane-1-sulfonic acid (CID 141149022) is 1-amino-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 1-amino-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 1-amino-2,2-difluoropropane-1-sulfonic acid is CC(F)(F)C(N)S(=O)(=O)O.
What is the InChIKey of 1-amino-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is NVTNMIRNCHURAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7F2NO3S/c1-3(4,5)2(6)10(7,8)9/h2H,6H2,1H3,(H,7,8,9).
What are the key properties of 1-amino-2,2-difluoropropane-1-sulfonic acid?
1-amino-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 175.16 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 141149022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).