3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane

C12H22F2O3S — CID 164775754

IUPAC3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane
SMILESCC(C)CCS(=O)(=O)C(F)(F)C1(C(C)C)COC1
InChIInChI=1S/C12H22F2O3S/c1-9(2)5-6-18(15,16)12(13,14)11(10(3)4)7-17-8-11/h9-10H,5-8H2,1-4H3
InChIKeySKSOZMBROPMEBJ-UHFFFAOYSA-N
MW284.37 g/mol
LogP2.71
Rot. Bonds6

About 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane

3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane (PubChem CID 164775754) has the molecular formula C12H22F2O3S and a molecular weight of 284.37 g/mol. Its IUPAC name is 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane.

Molecular Properties

Compound Name3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane
PubChem CID164775754
Molecular FormulaC12H22F2O3S
Molecular Weight284.37 g/mol
Exact Mass284.13
IUPAC Name3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane
SMILESCC(C)CCS(=O)(=O)C(F)(F)C1(C(C)C)COC1
InChIInChI=1S/C12H22F2O3S/c1-9(2)5-6-18(15,16)12(13,14)11(10(3)4)7-17-8-11/h9-10H,5-8H2,1-4H3
InChIKeySKSOZMBROPMEBJ-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane?
The IUPAC name of 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane (CID 164775754) is 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane.
What is the SMILES notation for 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane?
The canonical SMILES for 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane is CC(C)CCS(=O)(=O)C(F)(F)C1(C(C)C)COC1.
What is the InChIKey of 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane?
The InChIKey is SKSOZMBROPMEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O3S/c1-9(2)5-6-18(15,16)12(13,14)11(10(3)4)7-17-8-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane?
3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane has a molecular weight of 284.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(3-methylbutylsulfonyl)methyl]-3-propan-2-yloxetane is sourced from PubChem (CID 164775754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).