2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate

C19H22O6S — CID 9119533

IUPAC2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccc(OCCOC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O6S/c1-15-3-9-18(10-4-15)26(21,22)14-11-19(20)25-13-12-24-17-7-5-16(23-2)6-8-17/h3-10H,11-14H2,1-2H3
InChIKeyBLTUHGCKGOKYMC-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.79
Rot. Bonds9

About 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate

2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 9119533) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID9119533
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccc(OCCOC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O6S/c1-15-3-9-18(10-4-15)26(21,22)14-11-19(20)25-13-12-24-17-7-5-16(23-2)6-8-17/h3-10H,11-14H2,1-2H3
InChIKeyBLTUHGCKGOKYMC-UHFFFAOYSA-N
XLogP2.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.79
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 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate (CID 9119533) is 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate is COc1ccc(OCCOC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is BLTUHGCKGOKYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S/c1-15-3-9-18(10-4-15)26(21,22)14-11-19(20)25-13-12-24-17-7-5-16(23-2)6-8-17/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate?
2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 378.45 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 9119533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).