1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one

C13H15F3O3S — CID 19836018

IUPAC1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one
SMILESO=C(CCCCC(F)(F)F)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15F3O3S/c14-13(15,16)9-5-4-6-11(17)10-20(18,19)12-7-2-1-3-8-12/h1-3,7-8H,4-6,9-10H2
InChIKeyQYVHIIQVGLVPBB-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.15
Rot. Bonds7

About 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one

1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one (PubChem CID 19836018) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one
PubChem CID19836018
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one
SMILESO=C(CCCCC(F)(F)F)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15F3O3S/c14-13(15,16)9-5-4-6-11(17)10-20(18,19)12-7-2-1-3-8-12/h1-3,7-8H,4-6,9-10H2
InChIKeyQYVHIIQVGLVPBB-UHFFFAOYSA-N
XLogP3.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one (CID 19836018) is 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one is O=C(CCCCC(F)(F)F)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one?
The InChIKey is QYVHIIQVGLVPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c14-13(15,16)9-5-4-6-11(17)10-20(18,19)12-7-2-1-3-8-12/h1-3,7-8H,4-6,9-10H2.
What are the key properties of 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one?
1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one has a molecular weight of 308.32 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-7,7,7-trifluoroheptan-2-one is sourced from PubChem (CID 19836018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).