(1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate

C7H11F3O5S2 — CID 102359227

IUPAC(1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate
SMILESCC(=O)OC(C(S(C)=O)S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C7H11F3O5S2/c1-4(11)15-5(7(8,9)10)6(16(2)12)17(3,13)14/h5-6H,1-3H3
InChIKeyICVAOMPAFHNTBX-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.23
Rot. Bonds4

About (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate

(1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate (PubChem CID 102359227) has the molecular formula C7H11F3O5S2 and a molecular weight of 296.29 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate
PubChem CID102359227
Molecular FormulaC7H11F3O5S2
Molecular Weight296.29 g/mol
Exact Mass296.00
IUPAC Name(1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate
SMILESCC(=O)OC(C(S(C)=O)S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C7H11F3O5S2/c1-4(11)15-5(7(8,9)10)6(16(2)12)17(3,13)14/h5-6H,1-3H3
InChIKeyICVAOMPAFHNTBX-UHFFFAOYSA-N
XLogP0.23
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate 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

(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
CID 162617394
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid
CID 177115328
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid
CID 162546913
(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate
CID 151246638
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
1-acetyloxyethanesulfonate
CID 90849474
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
CID 58963600
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium
CID 89000433

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate?
The IUPAC name of (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate (CID 102359227) is (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate.
What is the SMILES notation for (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate?
The canonical SMILES for (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate is CC(=O)OC(C(S(C)=O)S(C)(=O)=O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate?
The InChIKey is ICVAOMPAFHNTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O5S2/c1-4(11)15-5(7(8,9)10)6(16(2)12)17(3,13)14/h5-6H,1-3H3.
What are the key properties of (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate?
(1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate has a molecular weight of 296.29 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate is sourced from PubChem (CID 102359227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).