2-phenylethyl 4-methylbenzenesulfonate

C15H16O3S — CID 20522

IUPAC2-phenylethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C15H16O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyCVPPUZPZPFOFPK-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.94
Rot. Bonds5

About 2-phenylethyl 4-methylbenzenesulfonate

2-phenylethyl 4-methylbenzenesulfonate (PubChem CID 20522) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-phenylethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-phenylethyl 4-methylbenzenesulfonate
PubChem CID20522
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name2-phenylethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C15H16O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyCVPPUZPZPFOFPK-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-phenylethyl 4-methylbenzenesulfonate (CID 20522) is 2-phenylethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-phenylethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-phenylethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 4-methylbenzenesulfonate?
The InChIKey is CVPPUZPZPFOFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of 2-phenylethyl 4-methylbenzenesulfonate?
2-phenylethyl 4-methylbenzenesulfonate has a molecular weight of 276.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 20522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).