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

C15H20O4S — CID 134855482

IUPACmethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-12-7-9-14(10-8-12)20(18)11-13(16)5-3-4-6-15(17)19-2/h7-10H,3-6,11H2,1-2H3/t20-/m1/s1
InChIKeyUSFYYBBZPLXFBP-HXUWFJFHSA-N
MW296.39 g/mol
LogP2.41
Rot. Bonds8

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

methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate (PubChem CID 134855482) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
PubChem CID134855482
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namemethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
SMILESCOC(=O)CCCCC(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-12-7-9-14(10-8-12)20(18)11-13(16)5-3-4-6-15(17)19-2/h7-10H,3-6,11H2,1-2H3/t20-/m1/s1
InChIKeyUSFYYBBZPLXFBP-HXUWFJFHSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.41
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

Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
2-(4-Methylphenyl)sulfanylhexanoic acid
CID 85893591
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
2-(4-Methanesulfinylphenyl)acetic acid
CID 11469670
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Methyl 2-(4-(methylsulfonyl)phenyl)cyclopent-1-enecarboxylate
CID 44429196

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate?
The IUPAC name of methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate (CID 134855482) is methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate?
The canonical SMILES for methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate is COC(=O)CCCCC(=O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate?
The InChIKey is USFYYBBZPLXFBP-HXUWFJFHSA-N. The full InChI is InChI=1S/C15H20O4S/c1-12-7-9-14(10-8-12)20(18)11-13(16)5-3-4-6-15(17)19-2/h7-10H,3-6,11H2,1-2H3/t20-/m1/s1.
What are the key properties of methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate?
methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate has a molecular weight of 296.39 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate is sourced from PubChem (CID 134855482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).