(2-fluorophenyl) 4-methylbenzenesulfonate

C13H11FO3S — CID 12535076

IUPAC(2-fluorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2F)cc1
InChIInChI=1S/C13H11FO3S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h2-9H,1H3
InChIKeyMRHDJDZJOOZLDD-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.90
Rot. Bonds3

About (2-fluorophenyl) 4-methylbenzenesulfonate

(2-fluorophenyl) 4-methylbenzenesulfonate (PubChem CID 12535076) has the molecular formula C13H11FO3S and a molecular weight of 266.29 g/mol. Its IUPAC name is (2-fluorophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-fluorophenyl) 4-methylbenzenesulfonate
PubChem CID12535076
Molecular FormulaC13H11FO3S
Molecular Weight266.29 g/mol
Exact Mass266.04
IUPAC Name(2-fluorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2F)cc1
InChIInChI=1S/C13H11FO3S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h2-9H,1H3
InChIKeyMRHDJDZJOOZLDD-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-fluorophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-fluorophenyl) 4-methylbenzenesulfonate (CID 12535076) is (2-fluorophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-fluorophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-fluorophenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2F)cc1.
What is the InChIKey of (2-fluorophenyl) 4-methylbenzenesulfonate?
The InChIKey is MRHDJDZJOOZLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h2-9H,1H3.
What are the key properties of (2-fluorophenyl) 4-methylbenzenesulfonate?
(2-fluorophenyl) 4-methylbenzenesulfonate 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-fluorophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12535076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).