2-phenoxyethyl 4-methylbenzenesulfonate

C15H16O4S — CID 4173441

IUPAC2-phenoxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C15H16O4S/c1-13-7-9-15(10-8-13)20(16,17)19-12-11-18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyMSIGTXLXMVOOQD-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.78
Rot. Bonds6

About 2-phenoxyethyl 4-methylbenzenesulfonate

2-phenoxyethyl 4-methylbenzenesulfonate (PubChem CID 4173441) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-phenoxyethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-phenoxyethyl 4-methylbenzenesulfonate
PubChem CID4173441
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name2-phenoxyethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C15H16O4S/c1-13-7-9-15(10-8-13)20(16,17)19-12-11-18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyMSIGTXLXMVOOQD-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenoxyethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-phenoxyethyl 4-methylbenzenesulfonate (CID 4173441) is 2-phenoxyethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-phenoxyethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-phenoxyethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of 2-phenoxyethyl 4-methylbenzenesulfonate?
The InChIKey is MSIGTXLXMVOOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-13-7-9-15(10-8-13)20(16,17)19-12-11-18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of 2-phenoxyethyl 4-methylbenzenesulfonate?
2-phenoxyethyl 4-methylbenzenesulfonate has a molecular weight of 292.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 4173441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).