(4-fluorophenyl) 4-methylbenzenesulfonate

C13H11FO3S — CID 12772762

IUPAC(4-fluorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C13H11FO3S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9H,1H3
InChIKeyVDYSEMNBUKSNCI-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.90
Rot. Bonds3

About (4-fluorophenyl) 4-methylbenzenesulfonate

(4-fluorophenyl) 4-methylbenzenesulfonate (PubChem CID 12772762) has the molecular formula C13H11FO3S and a molecular weight of 266.29 g/mol. Its IUPAC name is (4-fluorophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-methylbenzenesulfonate
PubChem CID12772762
Molecular FormulaC13H11FO3S
Molecular Weight266.29 g/mol
Exact Mass266.04
IUPAC Name(4-fluorophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C13H11FO3S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9H,1H3
InChIKeyVDYSEMNBUKSNCI-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 (4-fluorophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-fluorophenyl) 4-methylbenzenesulfonate (CID 12772762) is (4-fluorophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-fluorophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-fluorophenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) 4-methylbenzenesulfonate?
The InChIKey is VDYSEMNBUKSNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3S/c1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12/h2-9H,1H3.
What are the key properties of (4-fluorophenyl) 4-methylbenzenesulfonate?
(4-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 (4-fluorophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12772762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).