fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate

C10H17F3O3S2 — CID 87981397

IUPACfluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate
SMILESCC(C)=CCS1(C(F)(F)S(=O)(=O)OF)CCCC1
InChIInChI=1S/C10H17F3O3S2/c1-9(2)5-8-17(6-3-4-7-17)10(11,12)18(14,15)16-13/h5H,3-4,6-8H2,1-2H3
InChIKeySNMMWAMBEDANLX-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.33
Rot. Bonds5

About fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate

fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate (PubChem CID 87981397) has the molecular formula C10H17F3O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate.

Molecular Properties

Compound Namefluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate
PubChem CID87981397
Molecular FormulaC10H17F3O3S2
Molecular Weight306.37 g/mol
Exact Mass306.06
IUPAC Namefluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate
SMILESCC(C)=CCS1(C(F)(F)S(=O)(=O)OF)CCCC1
InChIInChI=1S/C10H17F3O3S2/c1-9(2)5-8-17(6-3-4-7-17)10(11,12)18(14,15)16-13/h5H,3-4,6-8H2,1-2H3
InChIKeySNMMWAMBEDANLX-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate?
The IUPAC name of fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate (CID 87981397) is fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate.
What is the SMILES notation for fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate?
The canonical SMILES for fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate is CC(C)=CCS1(C(F)(F)S(=O)(=O)OF)CCCC1.
What is the InChIKey of fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate?
The InChIKey is SNMMWAMBEDANLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O3S2/c1-9(2)5-8-17(6-3-4-7-17)10(11,12)18(14,15)16-13/h5H,3-4,6-8H2,1-2H3.
What are the key properties of fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate?
fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate has a molecular weight of 306.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro difluoro-[1-(3-methylbut-2-enyl)thiolan-1-yl]methanesulfonate is sourced from PubChem (CID 87981397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).