3-fluoro-1-methoxy-3-methylsulfonylbutane

C6H13FO3S — CID 159924520

IUPAC3-fluoro-1-methoxy-3-methylsulfonylbutane
SMILESCOCCC(C)(F)S(C)(=O)=O
InChIInChI=1S/C6H13FO3S/c1-6(7,4-5-10-2)11(3,8)9/h4-5H2,1-3H3
InChIKeyMOKJTINCZVLUNJ-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.75
Rot. Bonds4

About 3-fluoro-1-methoxy-3-methylsulfonylbutane

3-fluoro-1-methoxy-3-methylsulfonylbutane (PubChem CID 159924520) has the molecular formula C6H13FO3S and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-3-methylsulfonylbutane.

Molecular Properties

Compound Name3-fluoro-1-methoxy-3-methylsulfonylbutane
PubChem CID159924520
Molecular FormulaC6H13FO3S
Molecular Weight184.23 g/mol
Exact Mass184.06
IUPAC Name3-fluoro-1-methoxy-3-methylsulfonylbutane
SMILESCOCCC(C)(F)S(C)(=O)=O
InChIInChI=1S/C6H13FO3S/c1-6(7,4-5-10-2)11(3,8)9/h4-5H2,1-3H3
InChIKeyMOKJTINCZVLUNJ-UHFFFAOYSA-N
XLogP0.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-3-methylsulfonylbutane?
The IUPAC name of 3-fluoro-1-methoxy-3-methylsulfonylbutane (CID 159924520) is 3-fluoro-1-methoxy-3-methylsulfonylbutane.
What is the SMILES notation for 3-fluoro-1-methoxy-3-methylsulfonylbutane?
The canonical SMILES for 3-fluoro-1-methoxy-3-methylsulfonylbutane is COCCC(C)(F)S(C)(=O)=O.
What is the InChIKey of 3-fluoro-1-methoxy-3-methylsulfonylbutane?
The InChIKey is MOKJTINCZVLUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO3S/c1-6(7,4-5-10-2)11(3,8)9/h4-5H2,1-3H3.
What are the key properties of 3-fluoro-1-methoxy-3-methylsulfonylbutane?
3-fluoro-1-methoxy-3-methylsulfonylbutane has a molecular weight of 184.23 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-3-methylsulfonylbutane is sourced from PubChem (CID 159924520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).