3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane

C8H17FO3S — CID 159610843

IUPAC3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane
SMILESCOCCC(C)(F)S(=O)(=O)C(C)C
InChIInChI=1S/C8H17FO3S/c1-7(2)13(10,11)8(3,9)5-6-12-4/h7H,5-6H2,1-4H3
InChIKeyGGEKSYWPTGDWRO-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.53
Rot. Bonds5

About 3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane

3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane (PubChem CID 159610843) has the molecular formula C8H17FO3S and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane.

Molecular Properties

Compound Name3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane
PubChem CID159610843
Molecular FormulaC8H17FO3S
Molecular Weight212.29 g/mol
Exact Mass212.09
IUPAC Name3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane
SMILESCOCCC(C)(F)S(=O)(=O)C(C)C
InChIInChI=1S/C8H17FO3S/c1-7(2)13(10,11)8(3,9)5-6-12-4/h7H,5-6H2,1-4H3
InChIKeyGGEKSYWPTGDWRO-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-Fluoro-1-methoxy-3-methylsulfonylbutane
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane?
The IUPAC name of 3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane (CID 159610843) is 3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane.
What is the SMILES notation for 3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane?
The canonical SMILES for 3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane is COCCC(C)(F)S(=O)(=O)C(C)C.
What is the InChIKey of 3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane?
The InChIKey is GGEKSYWPTGDWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO3S/c1-7(2)13(10,11)8(3,9)5-6-12-4/h7H,5-6H2,1-4H3.
What are the key properties of 3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane?
3-fluoro-1-methoxy-3-propan-2-ylsulfonylbutane has a molecular weight of 212.29 g/mol, XLogP of 1.53, 5 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-propan-2-ylsulfonylbutane is sourced from PubChem (CID 159610843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).