[(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate

C12H15F2NO5S — CID 139822412

IUPAC[(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate
SMILESCC(=O)Nc1ccc(F)c(F)c1OC[C@@H](C)OS(C)(=O)=O
InChIInChI=1S/C12H15F2NO5S/c1-7(20-21(3,17)18)6-19-12-10(15-8(2)16)5-4-9(13)11(12)14/h4-5,7H,6H2,1-3H3,(H,15,16)/t7-/m1/s1
InChIKeyJXIBTAKGYCSRKY-SSDOTTSWSA-N
MW323.32 g/mol
LogP1.67
Rot. Bonds6

About [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate

[(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate (PubChem CID 139822412) has the molecular formula C12H15F2NO5S and a molecular weight of 323.32 g/mol. Its IUPAC name is [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate
PubChem CID139822412
Molecular FormulaC12H15F2NO5S
Molecular Weight323.32 g/mol
Exact Mass323.06
IUPAC Name[(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate
SMILESCC(=O)Nc1ccc(F)c(F)c1OC[C@@H](C)OS(C)(=O)=O
InChIInChI=1S/C12H15F2NO5S/c1-7(20-21(3,17)18)6-19-12-10(15-8(2)16)5-4-9(13)11(12)14/h4-5,7H,6H2,1-3H3,(H,15,16)/t7-/m1/s1
InChIKeyJXIBTAKGYCSRKY-SSDOTTSWSA-N
XLogP1.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate
CID 14697184
N-(3,4-difluoro-2-methylphenyl)acetamide
CID 15692403
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
methyl 2-[(6-acetamido-2,3-difluorophenyl)methyl]-3-oxobutanoate
CID 139639954
(3-acetamido-6-chloro-2-fluorophenyl)methyl methanesulfonate
CID 86713626
N-(3,4-difluoro-2-trimethylsilylphenyl)acetamide
CID 101479656
N-[2,4-difluoro-3-(hydroxymethyl)phenyl]acetamide
CID 67281170
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103288839
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849601
N-[4-fluoro-3-(propan-2-ylsulfonylamino)phenyl]acetamide
CID 62998747
2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpentanamide
CID 43708238

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate (CID 139822412) is [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate is CC(=O)Nc1ccc(F)c(F)c1OC[C@@H](C)OS(C)(=O)=O.
What is the InChIKey of [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate?
The InChIKey is JXIBTAKGYCSRKY-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15F2NO5S/c1-7(20-21(3,17)18)6-19-12-10(15-8(2)16)5-4-9(13)11(12)14/h4-5,7H,6H2,1-3H3,(H,15,16)/t7-/m1/s1.
What are the key properties of [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate?
[(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate has a molecular weight of 323.32 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate is sourced from PubChem (CID 139822412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).