1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate

C15H15ClO3S — CID 102213443

IUPAC1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H15ClO3S/c1-11-6-8-15(9-7-11)20(17,18)19-12(2)13-4-3-5-14(16)10-13/h3-10,12H,1-2H3
InChIKeyYOBMXFZTFMRAOS-UHFFFAOYSA-N
MW310.80 g/mol
LogP4.11
Rot. Bonds4

About 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate

1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 102213443) has the molecular formula C15H15ClO3S and a molecular weight of 310.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
PubChem CID102213443
Molecular FormulaC15H15ClO3S
Molecular Weight310.80 g/mol
Exact Mass310.04
IUPAC Name1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H15ClO3S/c1-11-6-8-15(9-7-11)20(17,18)19-12(2)13-4-3-5-14(16)10-13/h3-10,12H,1-2H3
InChIKeyYOBMXFZTFMRAOS-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 54.11
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 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate (CID 102213443) is 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is YOBMXFZTFMRAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S/c1-11-6-8-15(9-7-11)20(17,18)19-12(2)13-4-3-5-14(16)10-13/h3-10,12H,1-2H3.
What are the key properties of 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate?
1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 310.80 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102213443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).