[(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate

C6H12F2O3S — CID 88581100

IUPAC[(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate
SMILESC[C@H](COS(C)(=O)=O)CC(F)F
InChIInChI=1S/C6H12F2O3S/c1-5(3-6(7)8)4-11-12(2,9)10/h5-6H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyUDVNNPLMOQBNTO-YFKPBYRVSA-N
MW202.22 g/mol
LogP1.25
Rot. Bonds5

About [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate

[(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate (PubChem CID 88581100) has the molecular formula C6H12F2O3S and a molecular weight of 202.22 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate
PubChem CID88581100
Molecular FormulaC6H12F2O3S
Molecular Weight202.22 g/mol
Exact Mass202.05
IUPAC Name[(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate
SMILESC[C@H](COS(C)(=O)=O)CC(F)F
InChIInChI=1S/C6H12F2O3S/c1-5(3-6(7)8)4-11-12(2,9)10/h5-6H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyUDVNNPLMOQBNTO-YFKPBYRVSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate?
The IUPAC name of [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate (CID 88581100) is [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate.
What is the SMILES notation for [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate?
The canonical SMILES for [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate is C[C@H](COS(C)(=O)=O)CC(F)F.
What is the InChIKey of [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate?
The InChIKey is UDVNNPLMOQBNTO-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12F2O3S/c1-5(3-6(7)8)4-11-12(2,9)10/h5-6H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate?
[(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate has a molecular weight of 202.22 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate is sourced from PubChem (CID 88581100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).