2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate

C15H14F2O3S — CID 86648168

IUPAC2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cccc(F)c2F)cc1
InChIInChI=1S/C15H14F2O3S/c1-11-5-7-13(8-6-11)21(18,19)20-10-9-12-3-2-4-14(16)15(12)17/h2-8H,9-10H2,1H3
InChIKeyXISIPONNYWHGFE-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.22
Rot. Bonds5

About 2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate

2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 86648168) has the molecular formula C15H14F2O3S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate
PubChem CID86648168
Molecular FormulaC15H14F2O3S
Molecular Weight312.34 g/mol
Exact Mass312.06
IUPAC Name2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cccc(F)c2F)cc1
InChIInChI=1S/C15H14F2O3S/c1-11-5-7-13(8-6-11)21(18,19)20-10-9-12-3-2-4-14(16)15(12)17/h2-8H,9-10H2,1H3
InChIKeyXISIPONNYWHGFE-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.22
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-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate (CID 86648168) is 2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2cccc(F)c2F)cc1.
What is the InChIKey of 2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is XISIPONNYWHGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O3S/c1-11-5-7-13(8-6-11)21(18,19)20-10-9-12-3-2-4-14(16)15(12)17/h2-8H,9-10H2,1H3.
What are the key properties of 2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate?
2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 312.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86648168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).