(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one

C14H15F3O2S — CID 101168681

IUPAC(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
SMILESC=CCC[C@H](C(=O)C(F)(F)F)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15F3O2S/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?/m1/s1
InChIKeyMOKSFCLNPJWFDL-ZRIYNBNISA-N
MW304.33 g/mol
LogP3.57
Rot. Bonds6

About (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one

(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one (PubChem CID 101168681) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one.

Molecular Properties

Compound Name(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
PubChem CID101168681
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Name(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
SMILESC=CCC[C@H](C(=O)C(F)(F)F)S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15F3O2S/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?/m1/s1
InChIKeyMOKSFCLNPJWFDL-ZRIYNBNISA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one
CID 23236148
1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene
CID 134890517
(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one
CID 11021773
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
(2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane
CID 102439587
(3R,4S)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfinylhexanoic acid
CID 102510023
propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
CID 10982981
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
4-methyl-N-nona-1,8-dien-5-ylbenzenesulfonamide
CID 25016898
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151

Frequently Asked Questions

What is the IUPAC name of (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one?
The IUPAC name of (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one (CID 101168681) is (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one.
What is the SMILES notation for (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one?
The canonical SMILES for (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one is C=CCC[C@H](C(=O)C(F)(F)F)S(=O)c1ccc(C)cc1.
What is the InChIKey of (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one?
The InChIKey is MOKSFCLNPJWFDL-ZRIYNBNISA-N. The full InChI is InChI=1S/C14H15F3O2S/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?/m1/s1.
What are the key properties of (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one?
(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one has a molecular weight of 304.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one is sourced from PubChem (CID 101168681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).