2-(2-fluoroethyl)-4-methylbenzenesulfonic acid

C9H11FO3S — CID 22625656

IUPAC2-(2-fluoroethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCF)c1
InChIInChI=1S/C9H11FO3S/c1-7-2-3-9(14(11,12)13)8(6-7)4-5-10/h2-3,6H,4-5H2,1H3,(H,11,12,13)
InChIKeyLWTOTURCPGYTNP-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.75
Rot. Bonds3

About 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid

2-(2-fluoroethyl)-4-methylbenzenesulfonic acid (PubChem CID 22625656) has the molecular formula C9H11FO3S and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-fluoroethyl)-4-methylbenzenesulfonic acid
PubChem CID22625656
Molecular FormulaC9H11FO3S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Name2-(2-fluoroethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCF)c1
InChIInChI=1S/C9H11FO3S/c1-7-2-3-9(14(11,12)13)8(6-7)4-5-10/h2-3,6H,4-5H2,1H3,(H,11,12,13)
InChIKeyLWTOTURCPGYTNP-UHFFFAOYSA-N
XLogP1.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid (CID 22625656) is 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCF)c1.
What is the InChIKey of 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid?
The InChIKey is LWTOTURCPGYTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3S/c1-7-2-3-9(14(11,12)13)8(6-7)4-5-10/h2-3,6H,4-5H2,1H3,(H,11,12,13).
What are the key properties of 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid?
2-(2-fluoroethyl)-4-methylbenzenesulfonic acid has a molecular weight of 218.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 22625656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).