(4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate

C15H15FO3S2 — CID 2805060

IUPAC(4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate
SMILESCSc1ccc(OS(=O)(=O)c2ccc(C)c(F)c2C)cc1
InChIInChI=1S/C15H15FO3S2/c1-10-4-9-14(11(2)15(10)16)21(17,18)19-12-5-7-13(20-3)8-6-12/h4-9H,1-3H3
InChIKeyNZILBYMPUBUCKW-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.93
Rot. Bonds4

About (4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate

(4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate (PubChem CID 2805060) has the molecular formula C15H15FO3S2 and a molecular weight of 326.41 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate
PubChem CID2805060
Molecular FormulaC15H15FO3S2
Molecular Weight326.41 g/mol
Exact Mass326.04
IUPAC Name(4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate
SMILESCSc1ccc(OS(=O)(=O)c2ccc(C)c(F)c2C)cc1
InChIInChI=1S/C15H15FO3S2/c1-10-4-9-14(11(2)15(10)16)21(17,18)19-12-5-7-13(20-3)8-6-12/h4-9H,1-3H3
InChIKeyNZILBYMPUBUCKW-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate?
The IUPAC name of (4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate (CID 2805060) is (4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate.
What is the SMILES notation for (4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate?
The canonical SMILES for (4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate is CSc1ccc(OS(=O)(=O)c2ccc(C)c(F)c2C)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate?
The InChIKey is NZILBYMPUBUCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3S2/c1-10-4-9-14(11(2)15(10)16)21(17,18)19-12-5-7-13(20-3)8-6-12/h4-9H,1-3H3.
What are the key properties of (4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate?
(4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate has a molecular weight of 326.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) 3-fluoro-2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 2805060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).