(4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate

C13H10ClFO3S — CID 26948603

IUPAC(4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C13H10ClFO3S/c1-9-8-11(4-7-13(9)14)18-19(16,17)12-5-2-10(15)3-6-12/h2-8H,1H3
InChIKeyMUZJJEJYDXSLSL-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.56
Rot. Bonds3

About (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate

(4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate (PubChem CID 26948603) has the molecular formula C13H10ClFO3S and a molecular weight of 300.74 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate
PubChem CID26948603
Molecular FormulaC13H10ClFO3S
Molecular Weight300.74 g/mol
Exact Mass300.00
IUPAC Name(4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C13H10ClFO3S/c1-9-8-11(4-7-13(9)14)18-19(16,17)12-5-2-10(15)3-6-12/h2-8H,1H3
InChIKeyMUZJJEJYDXSLSL-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.56
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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Related Compounds

Fenson
CID 6636
2,4-Dichlorophenyl para-toluenesulfonate
CID 220814
4-Chlorophenyl 2-phenylethenesulfonate
CID 5889656
Benzenemethanesulfonic acid, 4-chloro-3,5-dimethylphenyl ester
CID 3047356
3-Methylphenyl benzenesulfonate
CID 347808
2-Chlorophenyl 4-methylbenzenesulfonate
CID 221506
4-Chlorophenyl 4-methylbenzenesulfonate
CID 221507
4-Methylphenyl 4-chlorobenzenesulfonate
CID 504160
Benzenesulfonic acid, dimethyl-, 4-chloro-3,5-dimethylphenyl ester
CID 3047363
Benzenesulfonic acid, chloro-, 4-chloro-3,5-dimethylphenyl ester
CID 3047364
(4-Chlorophenyl) 2-phenylethanesulfonate
CID 14572616
3-Chlorophenyl 4-methylbenzene-1-sulfonate
CID 4541974

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate?
The IUPAC name of (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate (CID 26948603) is (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate?
The canonical SMILES for (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate is Cc1cc(OS(=O)(=O)c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate?
The InChIKey is MUZJJEJYDXSLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO3S/c1-9-8-11(4-7-13(9)14)18-19(16,17)12-5-2-10(15)3-6-12/h2-8H,1H3.
What are the key properties of (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate?
(4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate has a molecular weight of 300.74 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 26948603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).