(3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one

C14H15Cl2FO2S — CID 10449714

IUPAC(3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one
SMILESC=CCC[C@@H](C(=O)C(F)(Cl)Cl)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H15Cl2FO2S/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/t12-,20-/m0/s1
InChIKeyULCJZMVDLUCQNH-YUNKPMOVSA-N
MW337.24 g/mol
LogP4.11
Rot. Bonds7

About (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one

(3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one (PubChem CID 10449714) has the molecular formula C14H15Cl2FO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one.

Molecular Properties

Compound Name(3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one
PubChem CID10449714
Molecular FormulaC14H15Cl2FO2S
Molecular Weight337.24 g/mol
Exact Mass336.02
IUPAC Name(3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one
SMILESC=CCC[C@@H](C(=O)C(F)(Cl)Cl)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H15Cl2FO2S/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/t12-,20-/m0/s1
InChIKeyULCJZMVDLUCQNH-YUNKPMOVSA-N
XLogP4.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.11
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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Related Compounds

4-Tosylbutan-2-one
CID 684064
2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
CID 10945860
1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
CID 10988687
3,3,4,4,5,5-Hexafluoro-1-(p-tolylsulfonyl)-2-pentanone
CID 85953953
4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 134880560
4,4,5,5,5-pentafluoro-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-one
CID 134880561
4-chloro-4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 134896093
4,4,4-trifluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 134896101
4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 134896172
Cyclohexanone, 2-[(4-methylphenyl)sulfinyl]-
CID 10331683
1-(4-Methylphenyl)sulfonylhexan-2-one
CID 85649546
3-(4-Methylphenyl)sulfonylbutan-2-one
CID 12423694

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one?
The IUPAC name of (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one (CID 10449714) is (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one.
What is the SMILES notation for (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one?
The canonical SMILES for (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one is C=CCC[C@@H](C(=O)C(F)(Cl)Cl)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one?
The InChIKey is ULCJZMVDLUCQNH-YUNKPMOVSA-N. The full InChI is InChI=1S/C14H15Cl2FO2S/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/t12-,20-/m0/s1.
What are the key properties of (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one?
(3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one has a molecular weight of 337.24 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dichloro-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]hept-6-en-2-one is sourced from PubChem (CID 10449714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).