ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate

C16H22O4S — CID 11335894

IUPACethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
SMILESCCOC(=O)CCCCC(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O4S/c1-3-20-16(18)7-5-4-6-14(17)12-21(19)15-10-8-13(2)9-11-15/h8-11H,3-7,12H2,1-2H3/t21-/m1/s1
InChIKeyWYUNHTDRXVBJGV-OAQYLSRUSA-N
MW310.42 g/mol
LogP2.80
Rot. Bonds9

About ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate

ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate (PubChem CID 11335894) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
PubChem CID11335894
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Nameethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
SMILESCCOC(=O)CCCCC(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O4S/c1-3-20-16(18)7-5-4-6-14(17)12-21(19)15-10-8-13(2)9-11-15/h8-11H,3-7,12H2,1-2H3/t21-/m1/s1
InChIKeyWYUNHTDRXVBJGV-OAQYLSRUSA-N
XLogP2.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
Ethyl 2-tosylpropanoate
CID 10848678
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Tert-butyl 2-fluoro-2-(4-methylsulfonylphenyl)acetate
CID 176439070
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate?
The IUPAC name of ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate (CID 11335894) is ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate.
What is the SMILES notation for ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate?
The canonical SMILES for ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate is CCOC(=O)CCCCC(=O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate?
The InChIKey is WYUNHTDRXVBJGV-OAQYLSRUSA-N. The full InChI is InChI=1S/C16H22O4S/c1-3-20-16(18)7-5-4-6-14(17)12-21(19)15-10-8-13(2)9-11-15/h8-11H,3-7,12H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate?
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate has a molecular weight of 310.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate is sourced from PubChem (CID 11335894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).