(3-amino-2,2-difluoropropyl) methanesulfonate

C4H9F2NO3S — CID 171935296

IUPAC(3-amino-2,2-difluoropropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(F)(F)CN
InChIInChI=1S/C4H9F2NO3S/c1-11(8,9)10-3-4(5,6)2-7/h2-3,7H2,1H3
InChIKeyMIXLDXCEJOZMED-UHFFFAOYSA-N
MW189.18 g/mol
LogP-0.44
Rot. Bonds4

About (3-amino-2,2-difluoropropyl) methanesulfonate

(3-amino-2,2-difluoropropyl) methanesulfonate (PubChem CID 171935296) has the molecular formula C4H9F2NO3S and a molecular weight of 189.18 g/mol. Its IUPAC name is (3-amino-2,2-difluoropropyl) methanesulfonate.

Molecular Properties

Compound Name(3-amino-2,2-difluoropropyl) methanesulfonate
PubChem CID171935296
Molecular FormulaC4H9F2NO3S
Molecular Weight189.18 g/mol
Exact Mass189.03
IUPAC Name(3-amino-2,2-difluoropropyl) methanesulfonate
SMILESCS(=O)(=O)OCC(F)(F)CN
InChIInChI=1S/C4H9F2NO3S/c1-11(8,9)10-3-4(5,6)2-7/h2-3,7H2,1H3
InChIKeyMIXLDXCEJOZMED-UHFFFAOYSA-N
XLogP-0.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3-amino-2,2-difluoropropyl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,2-difluoropropyl) methanesulfonate?
The IUPAC name of (3-amino-2,2-difluoropropyl) methanesulfonate (CID 171935296) is (3-amino-2,2-difluoropropyl) methanesulfonate.
What is the SMILES notation for (3-amino-2,2-difluoropropyl) methanesulfonate?
The canonical SMILES for (3-amino-2,2-difluoropropyl) methanesulfonate is CS(=O)(=O)OCC(F)(F)CN.
What is the InChIKey of (3-amino-2,2-difluoropropyl) methanesulfonate?
The InChIKey is MIXLDXCEJOZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F2NO3S/c1-11(8,9)10-3-4(5,6)2-7/h2-3,7H2,1H3.
What are the key properties of (3-amino-2,2-difluoropropyl) methanesulfonate?
(3-amino-2,2-difluoropropyl) methanesulfonate has a molecular weight of 189.18 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,2-difluoropropyl) methanesulfonate is sourced from PubChem (CID 171935296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).