2-fluoroethyl 2-methylbenzenesulfonate

C9H11FO3S — CID 15058621

IUPAC2-fluoroethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCF
InChIInChI=1S/C9H11FO3S/c1-8-4-2-3-5-9(8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
InChIKeyQQJLBUNRSWEFKK-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.67
Rot. Bonds4

About 2-fluoroethyl 2-methylbenzenesulfonate

2-fluoroethyl 2-methylbenzenesulfonate (PubChem CID 15058621) has the molecular formula C9H11FO3S and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-fluoroethyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name2-fluoroethyl 2-methylbenzenesulfonate
PubChem CID15058621
Molecular FormulaC9H11FO3S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Name2-fluoroethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCF
InChIInChI=1S/C9H11FO3S/c1-8-4-2-3-5-9(8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
InChIKeyQQJLBUNRSWEFKK-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.67
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-fluoroethyl 2-methylbenzenesulfonate?
The IUPAC name of 2-fluoroethyl 2-methylbenzenesulfonate (CID 15058621) is 2-fluoroethyl 2-methylbenzenesulfonate.
What is the SMILES notation for 2-fluoroethyl 2-methylbenzenesulfonate?
The canonical SMILES for 2-fluoroethyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCCF.
What is the InChIKey of 2-fluoroethyl 2-methylbenzenesulfonate?
The InChIKey is QQJLBUNRSWEFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3S/c1-8-4-2-3-5-9(8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3.
What are the key properties of 2-fluoroethyl 2-methylbenzenesulfonate?
2-fluoroethyl 2-methylbenzenesulfonate has a molecular weight of 218.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-methylbenzenesulfonate is sourced from PubChem (CID 15058621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).