2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate

C18H22O5S — CID 86609999

IUPAC2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccccc1CCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O5S/c1-15-7-9-17(10-8-15)24(19,20)23-14-13-22-12-11-16-5-3-4-6-18(16)21-2/h3-10H,11-14H2,1-2H3
InChIKeyLJZRJUNIMXWKPX-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.97
Rot. Bonds9

About 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 86609999) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID86609999
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCOc1ccccc1CCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O5S/c1-15-7-9-17(10-8-15)24(19,20)23-14-13-22-12-11-16-5-3-4-6-18(16)21-2/h3-10H,11-14H2,1-2H3
InChIKeyLJZRJUNIMXWKPX-UHFFFAOYSA-N
XLogP2.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate (CID 86609999) is 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate is COc1ccccc1CCOCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is LJZRJUNIMXWKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-15-7-9-17(10-8-15)24(19,20)23-14-13-22-12-11-16-5-3-4-6-18(16)21-2/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86609999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).