methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate

C20H32O6S — CID 139784337

IUPACmethyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate
SMILESCCCCCC(CC(=O)OC)c1ccc(OCCCS(C)(=O)=O)cc1OC
InChIInChI=1S/C20H32O6S/c1-5-6-7-9-16(14-20(21)25-3)18-11-10-17(15-19(18)24-2)26-12-8-13-27(4,22)23/h10-11,15-16H,5-9,12-14H2,1-4H3
InChIKeyWWDGHOAVWLDOAK-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.74
Rot. Bonds13

About methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate

methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate (PubChem CID 139784337) has the molecular formula C20H32O6S and a molecular weight of 400.54 g/mol. Its IUPAC name is methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate.

Molecular Properties

Compound Namemethyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate
PubChem CID139784337
Molecular FormulaC20H32O6S
Molecular Weight400.54 g/mol
Exact Mass400.19
IUPAC Namemethyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate
SMILESCCCCCC(CC(=O)OC)c1ccc(OCCCS(C)(=O)=O)cc1OC
InChIInChI=1S/C20H32O6S/c1-5-6-7-9-16(14-20(21)25-3)18-11-10-17(15-19(18)24-2)26-12-8-13-27(4,22)23/h10-11,15-16H,5-9,12-14H2,1-4H3
InChIKeyWWDGHOAVWLDOAK-UHFFFAOYSA-N
XLogP3.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate?
The IUPAC name of methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate (CID 139784337) is methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate.
What is the SMILES notation for methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate?
The canonical SMILES for methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate is CCCCCC(CC(=O)OC)c1ccc(OCCCS(C)(=O)=O)cc1OC.
What is the InChIKey of methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate?
The InChIKey is WWDGHOAVWLDOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6S/c1-5-6-7-9-16(14-20(21)25-3)18-11-10-17(15-19(18)24-2)26-12-8-13-27(4,22)23/h10-11,15-16H,5-9,12-14H2,1-4H3.
What are the key properties of methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate?
methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate has a molecular weight of 400.54 g/mol, XLogP of 3.74, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate is sourced from PubChem (CID 139784337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).