1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one

C14H15ClF2O2S — CID 10041716

IUPAC1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
SMILESC=CCCC(C(=O)C(F)(F)Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15ClF2O2S/c1-3-4-5-12(13(18)14(15,16)17)20(19)11-8-6-10(2)7-9-11/h3,6-9,12H,1,4-5H2,2H3
InChIKeyQIBYYMGLYHQWNP-UHFFFAOYSA-N
MW320.79 g/mol
LogP3.84
Rot. Bonds7

About 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one

1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one (PubChem CID 10041716) has the molecular formula C14H15ClF2O2S and a molecular weight of 320.79 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
PubChem CID10041716
Molecular FormulaC14H15ClF2O2S
Molecular Weight320.79 g/mol
Exact Mass320.04
IUPAC Name1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
SMILESC=CCCC(C(=O)C(F)(F)Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15ClF2O2S/c1-3-4-5-12(13(18)14(15,16)17)20(19)11-8-6-10(2)7-9-11/h3,6-9,12H,1,4-5H2,2H3
InChIKeyQIBYYMGLYHQWNP-UHFFFAOYSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one (CID 10041716) is 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one is C=CCCC(C(=O)C(F)(F)Cl)S(=O)c1ccc(C)cc1.
What is the InChIKey of 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one?
The InChIKey is QIBYYMGLYHQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2O2S/c1-3-4-5-12(13(18)14(15,16)17)20(19)11-8-6-10(2)7-9-11/h3,6-9,12H,1,4-5H2,2H3.
What are the key properties of 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one?
1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one has a molecular weight of 320.79 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one is sourced from PubChem (CID 10041716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).