2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate

C11H20F2O4S — CID 164775750

IUPAC2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate
SMILESCC(C)COS(=O)(=O)C(F)(F)C1(C(C)C)COC1
InChIInChI=1S/C11H20F2O4S/c1-8(2)5-17-18(14,15)11(12,13)10(9(3)4)6-16-7-10/h8-9H,5-7H2,1-4H3
InChIKeyNCXBCYGSKBQWSS-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.25
Rot. Bonds6

About 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate

2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate (PubChem CID 164775750) has the molecular formula C11H20F2O4S and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate.

Molecular Properties

Compound Name2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate
PubChem CID164775750
Molecular FormulaC11H20F2O4S
Molecular Weight286.34 g/mol
Exact Mass286.11
IUPAC Name2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate
SMILESCC(C)COS(=O)(=O)C(F)(F)C1(C(C)C)COC1
InChIInChI=1S/C11H20F2O4S/c1-8(2)5-17-18(14,15)11(12,13)10(9(3)4)6-16-7-10/h8-9H,5-7H2,1-4H3
InChIKeyNCXBCYGSKBQWSS-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate?
The IUPAC name of 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate (CID 164775750) is 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate.
What is the SMILES notation for 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate?
The canonical SMILES for 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate is CC(C)COS(=O)(=O)C(F)(F)C1(C(C)C)COC1.
What is the InChIKey of 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate?
The InChIKey is NCXBCYGSKBQWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O4S/c1-8(2)5-17-18(14,15)11(12,13)10(9(3)4)6-16-7-10/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate?
2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate has a molecular weight of 286.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl difluoro-(3-propan-2-yloxetan-3-yl)methanesulfonate is sourced from PubChem (CID 164775750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).