2,2-difluoroethyl 4-methylbenzenesulfonate

C9H10F2O3S — CID 2782312

IUPAC2,2-difluoroethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)F)cc1
InChIInChI=1S/C9H10F2O3S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5,9H,6H2,1H3
InChIKeyZUBSOOAAXYCXMN-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.97
Rot. Bonds4

About 2,2-difluoroethyl 4-methylbenzenesulfonate

2,2-difluoroethyl 4-methylbenzenesulfonate (PubChem CID 2782312) has the molecular formula C9H10F2O3S and a molecular weight of 236.24 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-methylbenzenesulfonate
PubChem CID2782312
Molecular FormulaC9H10F2O3S
Molecular Weight236.24 g/mol
Exact Mass236.03
IUPAC Name2,2-difluoroethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)F)cc1
InChIInChI=1S/C9H10F2O3S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5,9H,6H2,1H3
InChIKeyZUBSOOAAXYCXMN-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.97
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-difluoroethyl 4-methylbenzenesulfonate?
The IUPAC name of 2,2-difluoroethyl 4-methylbenzenesulfonate (CID 2782312) is 2,2-difluoroethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,2-difluoroethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,2-difluoroethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)F)cc1.
What is the InChIKey of 2,2-difluoroethyl 4-methylbenzenesulfonate?
The InChIKey is ZUBSOOAAXYCXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O3S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5,9H,6H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-methylbenzenesulfonate?
2,2-difluoroethyl 4-methylbenzenesulfonate has a molecular weight of 236.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2782312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).