[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate

C6H13FO6S2 — CID 135122818

IUPAC[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
SMILESCS(=O)(=O)OCC(CF)COS(C)(=O)=O
InChIInChI=1S/C6H13FO6S2/c1-14(8,9)12-4-6(3-7)5-13-15(2,10)11/h6H,3-5H2,1-2H3
InChIKeyCNHCSBSFTNPBSU-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.48
Rot. Bonds7

About [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate

[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate (PubChem CID 135122818) has the molecular formula C6H13FO6S2 and a molecular weight of 264.30 g/mol. Its IUPAC name is [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate.

Molecular Properties

Compound Name[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
PubChem CID135122818
Molecular FormulaC6H13FO6S2
Molecular Weight264.30 g/mol
Exact Mass264.01
IUPAC Name[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
SMILESCS(=O)(=O)OCC(CF)COS(C)(=O)=O
InChIInChI=1S/C6H13FO6S2/c1-14(8,9)12-4-6(3-7)5-13-15(2,10)11/h6H,3-5H2,1-2H3
InChIKeyCNHCSBSFTNPBSU-UHFFFAOYSA-N
XLogP-0.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate?
The IUPAC name of [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate (CID 135122818) is [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate.
What is the SMILES notation for [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate?
The canonical SMILES for [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate is CS(=O)(=O)OCC(CF)COS(C)(=O)=O.
What is the InChIKey of [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate?
The InChIKey is CNHCSBSFTNPBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO6S2/c1-14(8,9)12-4-6(3-7)5-13-15(2,10)11/h6H,3-5H2,1-2H3.
What are the key properties of [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate?
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate has a molecular weight of 264.30 g/mol, XLogP of -0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate is sourced from PubChem (CID 135122818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).