4-(fluoromethylsulfonyl)-1-phenylbutan-2-one

C11H13FO3S — CID 139193203

IUPAC4-(fluoromethylsulfonyl)-1-phenylbutan-2-one
SMILESO=C(CCS(=O)(=O)CF)Cc1ccccc1
InChIInChI=1S/C11H13FO3S/c12-9-16(14,15)7-6-11(13)8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyXHYQMCWQMLSLSP-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.53
Rot. Bonds6

About 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one

4-(fluoromethylsulfonyl)-1-phenylbutan-2-one (PubChem CID 139193203) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one.

Molecular Properties

Compound Name4-(fluoromethylsulfonyl)-1-phenylbutan-2-one
PubChem CID139193203
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name4-(fluoromethylsulfonyl)-1-phenylbutan-2-one
SMILESO=C(CCS(=O)(=O)CF)Cc1ccccc1
InChIInChI=1S/C11H13FO3S/c12-9-16(14,15)7-6-11(13)8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyXHYQMCWQMLSLSP-UHFFFAOYSA-N
XLogP1.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one?
The IUPAC name of 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one (CID 139193203) is 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one.
What is the SMILES notation for 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one?
The canonical SMILES for 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one is O=C(CCS(=O)(=O)CF)Cc1ccccc1.
What is the InChIKey of 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one?
The InChIKey is XHYQMCWQMLSLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c12-9-16(14,15)7-6-11(13)8-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one?
4-(fluoromethylsulfonyl)-1-phenylbutan-2-one has a molecular weight of 244.29 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethylsulfonyl)-1-phenylbutan-2-one is sourced from PubChem (CID 139193203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).