2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate

C10H12F2O4S — CID 98041365

IUPAC2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC(F)F)cc1
InChIInChI=1S/C10H12F2O4S/c1-8-2-4-9(5-3-8)17(13,14)16-7-6-15-10(11)12/h2-5,10H,6-7H2,1H3
InChIKeyBDLWBAIJTAYJIK-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.94
Rot. Bonds6

About 2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate

2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 98041365) has the molecular formula C10H12F2O4S and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate
PubChem CID98041365
Molecular FormulaC10H12F2O4S
Molecular Weight266.26 g/mol
Exact Mass266.04
IUPAC Name2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC(F)F)cc1
InChIInChI=1S/C10H12F2O4S/c1-8-2-4-9(5-3-8)17(13,14)16-7-6-15-10(11)12/h2-5,10H,6-7H2,1H3
InChIKeyBDLWBAIJTAYJIK-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.94
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-(difluoromethoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate (CID 98041365) is 2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOC(F)F)cc1.
What is the InChIKey of 2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is BDLWBAIJTAYJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4S/c1-8-2-4-9(5-3-8)17(13,14)16-7-6-15-10(11)12/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate?
2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 266.26 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 98041365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).