(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate

C8H12F2O5S — CID 160696452

IUPAC(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C8H12F2O5S/c1-5(2)7(11)15-6(3)8(9,10)16(12,13)14-4/h6H,1H2,2-4H3
InChIKeyNCHAHEWMCWFRIP-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.06
Rot. Bonds5

About (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate

(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate (PubChem CID 160696452) has the molecular formula C8H12F2O5S and a molecular weight of 258.24 g/mol. Its IUPAC name is (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate
PubChem CID160696452
Molecular FormulaC8H12F2O5S
Molecular Weight258.24 g/mol
Exact Mass258.04
IUPAC Name(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C8H12F2O5S/c1-5(2)7(11)15-6(3)8(9,10)16(12,13)14-4/h6H,1H2,2-4H3
InChIKeyNCHAHEWMCWFRIP-UHFFFAOYSA-N
XLogP1.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate 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

propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
CID 89484769
propan-2-yl 2-methylprop-2-enoate
CID 146421311
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
CID 87146988
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19966600
1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 150023778
(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
CID 173041464
1-[fluoro(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propan-2-yl 2-methylprop-2-enoate
CID 87530538
(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate
CID 158215988

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate (CID 160696452) is (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(F)(F)S(=O)(=O)OC.
What is the InChIKey of (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate?
The InChIKey is NCHAHEWMCWFRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O5S/c1-5(2)7(11)15-6(3)8(9,10)16(12,13)14-4/h6H,1H2,2-4H3.
What are the key properties of (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate?
(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate has a molecular weight of 258.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-1-methoxysulfonylpropan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 160696452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).