2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate

C12H21F3O4S — CID 89078178

IUPAC2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate
SMILESCC(C)COC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H21F3O4S/c1-9(2)8-19-10(16)11(3,4)20(17,18)7-5-6-12(13,14)15/h9H,5-8H2,1-4H3
InChIKeyVWHJNOVWCGPMMK-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.72
Rot. Bonds7

About 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate

2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate (PubChem CID 89078178) has the molecular formula C12H21F3O4S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate
PubChem CID89078178
Molecular FormulaC12H21F3O4S
Molecular Weight318.36 g/mol
Exact Mass318.11
IUPAC Name2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate
SMILESCC(C)COC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H21F3O4S/c1-9(2)8-19-10(16)11(3,4)20(17,18)7-5-6-12(13,14)15/h9H,5-8H2,1-4H3
InChIKeyVWHJNOVWCGPMMK-UHFFFAOYSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate?
The IUPAC name of 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate (CID 89078178) is 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate.
What is the SMILES notation for 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate?
The canonical SMILES for 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate is CC(C)COC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate?
The InChIKey is VWHJNOVWCGPMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O4S/c1-9(2)8-19-10(16)11(3,4)20(17,18)7-5-6-12(13,14)15/h9H,5-8H2,1-4H3.
What are the key properties of 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate?
2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate has a molecular weight of 318.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate is sourced from PubChem (CID 89078178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).