(2-methylphenyl) 4-fluorobenzenesulfonate

C13H11FO3S — CID 4989761

IUPAC(2-methylphenyl) 4-fluorobenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11FO3S/c1-10-4-2-3-5-13(10)17-18(15,16)12-8-6-11(14)7-9-12/h2-9H,1H3
InChIKeyLDJHCHBXQQQIDW-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.90
Rot. Bonds3

About (2-methylphenyl) 4-fluorobenzenesulfonate

(2-methylphenyl) 4-fluorobenzenesulfonate (PubChem CID 4989761) has the molecular formula C13H11FO3S and a molecular weight of 266.29 g/mol. Its IUPAC name is (2-methylphenyl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-methylphenyl) 4-fluorobenzenesulfonate
PubChem CID4989761
Molecular FormulaC13H11FO3S
Molecular Weight266.29 g/mol
Exact Mass266.04
IUPAC Name(2-methylphenyl) 4-fluorobenzenesulfonate
SMILESCc1ccccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11FO3S/c1-10-4-2-3-5-13(10)17-18(15,16)12-8-6-11(14)7-9-12/h2-9H,1H3
InChIKeyLDJHCHBXQQQIDW-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.90
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-methylphenyl) 4-fluorobenzenesulfonate?
The IUPAC name of (2-methylphenyl) 4-fluorobenzenesulfonate (CID 4989761) is (2-methylphenyl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (2-methylphenyl) 4-fluorobenzenesulfonate?
The canonical SMILES for (2-methylphenyl) 4-fluorobenzenesulfonate is Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2-methylphenyl) 4-fluorobenzenesulfonate?
The InChIKey is LDJHCHBXQQQIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3S/c1-10-4-2-3-5-13(10)17-18(15,16)12-8-6-11(14)7-9-12/h2-9H,1H3.
What are the key properties of (2-methylphenyl) 4-fluorobenzenesulfonate?
(2-methylphenyl) 4-fluorobenzenesulfonate has a molecular weight of 266.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 4989761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).