(3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one

C13H13F3O3S — CID 11120324

IUPAC(3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one
SMILESCC/C(C(=O)C(F)(F)F)=C(/c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H13F3O3S/c1-3-10(12(17)13(14,15)16)11(20(2,18)19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+
InChIKeyUOXCWIPPFYQWLY-ZHACJKMWSA-N
MW306.31 g/mol
LogP2.98
Rot. Bonds4

About (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one

(3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one (PubChem CID 11120324) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one.

Molecular Properties

Compound Name(3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one
PubChem CID11120324
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name(3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one
SMILESCC/C(C(=O)C(F)(F)F)=C(/c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H13F3O3S/c1-3-10(12(17)13(14,15)16)11(20(2,18)19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+
InChIKeyUOXCWIPPFYQWLY-ZHACJKMWSA-N
XLogP2.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 2781162
1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 15014407
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benzoic acid;sulfuryl difluoride
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CID 67638055

Frequently Asked Questions

What is the IUPAC name of (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one?
The IUPAC name of (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one (CID 11120324) is (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one.
What is the SMILES notation for (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one?
The canonical SMILES for (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one is CC/C(C(=O)C(F)(F)F)=C(/c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one?
The InChIKey is UOXCWIPPFYQWLY-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H13F3O3S/c1-3-10(12(17)13(14,15)16)11(20(2,18)19)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+.
What are the key properties of (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one?
(3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one has a molecular weight of 306.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one is sourced from PubChem (CID 11120324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).