(2-fluoro-2-methylpropyl) methanesulfonate

C5H11FO3S — CID 141377136

IUPAC(2-fluoro-2-methylpropyl) methanesulfonate
SMILESCC(C)(F)COS(C)(=O)=O
InChIInChI=1S/C5H11FO3S/c1-5(2,6)4-9-10(3,7)8/h4H2,1-3H3
InChIKeyKTIRDCWWJSFQKH-UHFFFAOYSA-N
MW170.20 g/mol
LogP0.71
Rot. Bonds3

About (2-fluoro-2-methylpropyl) methanesulfonate

(2-fluoro-2-methylpropyl) methanesulfonate (PubChem CID 141377136) has the molecular formula C5H11FO3S and a molecular weight of 170.20 g/mol. Its IUPAC name is (2-fluoro-2-methylpropyl) methanesulfonate.

Molecular Properties

Compound Name(2-fluoro-2-methylpropyl) methanesulfonate
PubChem CID141377136
Molecular FormulaC5H11FO3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name(2-fluoro-2-methylpropyl) methanesulfonate
SMILESCC(C)(F)COS(C)(=O)=O
InChIInChI=1S/C5H11FO3S/c1-5(2,6)4-9-10(3,7)8/h4H2,1-3H3
InChIKeyKTIRDCWWJSFQKH-UHFFFAOYSA-N
XLogP0.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 50.71
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 (2-fluoro-2-methylpropyl) methanesulfonate?
The IUPAC name of (2-fluoro-2-methylpropyl) methanesulfonate (CID 141377136) is (2-fluoro-2-methylpropyl) methanesulfonate.
What is the SMILES notation for (2-fluoro-2-methylpropyl) methanesulfonate?
The canonical SMILES for (2-fluoro-2-methylpropyl) methanesulfonate is CC(C)(F)COS(C)(=O)=O.
What is the InChIKey of (2-fluoro-2-methylpropyl) methanesulfonate?
The InChIKey is KTIRDCWWJSFQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11FO3S/c1-5(2,6)4-9-10(3,7)8/h4H2,1-3H3.
What are the key properties of (2-fluoro-2-methylpropyl) methanesulfonate?
(2-fluoro-2-methylpropyl) methanesulfonate has a molecular weight of 170.20 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-methylpropyl) methanesulfonate is sourced from PubChem (CID 141377136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).