1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one

C13H13ClF2O2S — CID 23236148

IUPAC1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one
SMILESC=CCC(C(=O)C(F)(F)Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13ClF2O2S/c1-3-4-11(12(17)13(14,15)16)19(18)10-7-5-9(2)6-8-10/h3,5-8,11H,1,4H2,2H3
InChIKeyRVEFBRORDURQJM-UHFFFAOYSA-N
MW306.76 g/mol
LogP3.45
Rot. Bonds6

About 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one

1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one (PubChem CID 23236148) has the molecular formula C13H13ClF2O2S and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one
PubChem CID23236148
Molecular FormulaC13H13ClF2O2S
Molecular Weight306.76 g/mol
Exact Mass306.03
IUPAC Name1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one
SMILESC=CCC(C(=O)C(F)(F)Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13ClF2O2S/c1-3-4-11(12(17)13(14,15)16)19(18)10-7-5-9(2)6-8-10/h3,5-8,11H,1,4H2,2H3
InChIKeyRVEFBRORDURQJM-UHFFFAOYSA-N
XLogP3.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 53.45
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

(3R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylhept-6-en-2-one
CID 101168681
(2S)-2-[chloro(difluoro)methyl]-2-[(1R)-1-(4-methylphenyl)sulfinylbut-3-enyl]oxirane
CID 102439587
(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one
CID 11021773
3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine
CID 165344931
1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene
CID 134890517
[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate
CID 165416660
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
(3R,4S)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfinylhexanoic acid
CID 102510023
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
ethyl (2S)-2-fluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]pent-4-enoate
CID 12014070
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one (CID 23236148) is 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one is C=CCC(C(=O)C(F)(F)Cl)S(=O)c1ccc(C)cc1.
What is the InChIKey of 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one?
The InChIKey is RVEFBRORDURQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O2S/c1-3-4-11(12(17)13(14,15)16)19(18)10-7-5-9(2)6-8-10/h3,5-8,11H,1,4H2,2H3.
What are the key properties of 1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one?
1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfinylhex-5-en-2-one has a molecular weight of 306.76 g/mol, XLogP of 3.45, 6 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)sulfinylhex-5-en-2-one is sourced from PubChem (CID 23236148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).