2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate

C17H20O5S — CID 2729480

IUPAC2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(OC)c(CCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H20O5S/c1-13-4-7-16(8-5-13)23(18,19)22-11-10-14-12-15(20-2)6-9-17(14)21-3/h4-9,12H,10-11H2,1-3H3
InChIKeyMQQWABSHWVAYKC-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.96
Rot. Bonds7

About 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate

2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 2729480) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate
PubChem CID2729480
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCOc1ccc(OC)c(CCOS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H20O5S/c1-13-4-7-16(8-5-13)23(18,19)22-11-10-14-12-15(20-2)6-9-17(14)21-3/h4-9,12H,10-11H2,1-3H3
InChIKeyMQQWABSHWVAYKC-UHFFFAOYSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate (CID 2729480) is 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate is COc1ccc(OC)c(CCOS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is MQQWABSHWVAYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-13-4-7-16(8-5-13)23(18,19)22-11-10-14-12-15(20-2)6-9-17(14)21-3/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate?
2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 336.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2729480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).