(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one

C9H13F3O3S — CID 139648730

IUPAC(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(/C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C9H13F3O3S/c1-8(2,3)6(13)5-7(9(10,11)12)16(4,14)15/h5H,1-4H3/b7-5-
InChIKeyPRXYXXPYABMTDR-ALCCZGGFSA-N
MW258.26 g/mol
LogP2.09
Rot. Bonds2

About (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one

(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one (PubChem CID 139648730) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one.

Molecular Properties

Compound Name(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one
PubChem CID139648730
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C(/C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C9H13F3O3S/c1-8(2,3)6(13)5-7(9(10,11)12)16(4,14)15/h5H,1-4H3/b7-5-
InChIKeyPRXYXXPYABMTDR-ALCCZGGFSA-N
XLogP2.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one?
The IUPAC name of (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one (CID 139648730) is (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one.
What is the SMILES notation for (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one?
The canonical SMILES for (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one is CC(C)(C)C(=O)/C=C(/C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one?
The InChIKey is PRXYXXPYABMTDR-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H13F3O3S/c1-8(2,3)6(13)5-7(9(10,11)12)16(4,14)15/h5H,1-4H3/b7-5-.
What are the key properties of (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one?
(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one has a molecular weight of 258.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one is sourced from PubChem (CID 139648730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).