methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate

C21H28O3S — CID 85413881

IUPACmethyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate
SMILESCOC(=O)CCCCCC(=O)C1C2CCC(C2)C1Sc1ccccc1
InChIInChI=1S/C21H28O3S/c1-24-19(23)11-7-3-6-10-18(22)20-15-12-13-16(14-15)21(20)25-17-8-4-2-5-9-17/h2,4-5,8-9,15-16,20-21H,3,6-7,10-14H2,1H3
InChIKeySFLKWCIYOIMJED-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.89
Rot. Bonds9

About methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate

methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate (PubChem CID 85413881) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate.

Molecular Properties

Compound Namemethyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate
PubChem CID85413881
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Namemethyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate
SMILESCOC(=O)CCCCCC(=O)C1C2CCC(C2)C1Sc1ccccc1
InChIInChI=1S/C21H28O3S/c1-24-19(23)11-7-3-6-10-18(22)20-15-12-13-16(14-15)21(20)25-17-8-4-2-5-9-17/h2,4-5,8-9,15-16,20-21H,3,6-7,10-14H2,1H3
InChIKeySFLKWCIYOIMJED-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate?
The IUPAC name of methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate (CID 85413881) is methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate.
What is the SMILES notation for methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate?
The canonical SMILES for methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate is COC(=O)CCCCCC(=O)C1C2CCC(C2)C1Sc1ccccc1.
What is the InChIKey of methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate?
The InChIKey is SFLKWCIYOIMJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-24-19(23)11-7-3-6-10-18(22)20-15-12-13-16(14-15)21(20)25-17-8-4-2-5-9-17/h2,4-5,8-9,15-16,20-21H,3,6-7,10-14H2,1H3.
What are the key properties of methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate?
methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate has a molecular weight of 360.52 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-7-(3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoate is sourced from PubChem (CID 85413881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).