(4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate

C15H15FO3S — CID 2139984

IUPAC(4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C15H15FO3S/c1-10-4-9-15(12(3)11(10)2)20(17,18)19-14-7-5-13(16)6-8-14/h4-9H,1-3H3
InChIKeyAVDAFKJSLJKEQI-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.52
Rot. Bonds3

About (4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate

(4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate (PubChem CID 2139984) has the molecular formula C15H15FO3S and a molecular weight of 294.35 g/mol. Its IUPAC name is (4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate
PubChem CID2139984
Molecular FormulaC15H15FO3S
Molecular Weight294.35 g/mol
Exact Mass294.07
IUPAC Name(4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C15H15FO3S/c1-10-4-9-15(12(3)11(10)2)20(17,18)19-14-7-5-13(16)6-8-14/h4-9H,1-3H3
InChIKeyAVDAFKJSLJKEQI-UHFFFAOYSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.52
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) 2,3,4-trimethylbenzenesulfonate?
The IUPAC name of (4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate (CID 2139984) is (4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate.
What is the SMILES notation for (4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate?
The canonical SMILES for (4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(F)cc2)c(C)c1C.
What is the InChIKey of (4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate?
The InChIKey is AVDAFKJSLJKEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3S/c1-10-4-9-15(12(3)11(10)2)20(17,18)19-14-7-5-13(16)6-8-14/h4-9H,1-3H3.
What are the key properties of (4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate?
(4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate has a molecular weight of 294.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2,3,4-trimethylbenzenesulfonate is sourced from PubChem (CID 2139984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).