[6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate

C18H14FNO3S — CID 155755327

IUPAC[6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H14FNO3S/c1-13-5-11-16(12-6-13)24(21,22)23-18-4-2-3-17(20-18)14-7-9-15(19)10-8-14/h2-12H,1H3
InChIKeyRTBLVXRBVSXGTH-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.96
Rot. Bonds4

About [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate

[6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate (PubChem CID 155755327) has the molecular formula C18H14FNO3S and a molecular weight of 343.38 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate
PubChem CID155755327
Molecular FormulaC18H14FNO3S
Molecular Weight343.38 g/mol
Exact Mass343.07
IUPAC Name[6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H14FNO3S/c1-13-5-11-16(12-6-13)24(21,22)23-18-4-2-3-17(20-18)14-7-9-15(19)10-8-14/h2-12H,1H3
InChIKeyRTBLVXRBVSXGTH-UHFFFAOYSA-N
XLogP3.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.96
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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Related Compounds

5-(4-Fluorophenyl)-2-methoxy-4-[4-(methylsulfonyl)phenyl]-6-(trifluoromethyl)pyridine
CID 9932185
(2-Phenylquinolin-4-yl) 4-methylbenzenesulfonate
CID 363320
Toluene-4-sulfonic acid 3-(6-methyl-pyridin-2-ylethynyl)-phenyl ester
CID 44392385
2,6-Bis(tosyloxymethyl)pyridine
CID 561387
(2-Methyl-6-phenyl-4-pyridinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 135076820
(4,6-Diphenyl-2-pyridinyl) trifluoromethanesulfonate
CID 138963355
[4-Phenyl-6-(trifluoromethyl)-2-pyridinyl] trifluoromethanesulfonate
CID 138968837
Tosyloxyquinoline
CID 12567107
1-Methylisoquinolin-3-yl 4-methylbenzenesulfonate
CID 14117793
(6-Methyl-2-pyridinyl) 4-methylbenzenesulfonate
CID 23349464
[6-(4-Methylphenyl)sulfonyloxy-2-pyridinyl] 4-methylbenzenesulfonate
CID 123566486
3-Pyridinesulfonic acid, 2-amino-6-(4-fluorophenyl)-, phenyl ester
CID 12031708

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The IUPAC name of [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate (CID 155755327) is [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The InChIKey is RTBLVXRBVSXGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3S/c1-13-5-11-16(12-6-13)24(21,22)23-18-4-2-3-17(20-18)14-7-9-15(19)10-8-14/h2-12H,1H3.
What are the key properties of [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate?
[6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate has a molecular weight of 343.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-2-pyridinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155755327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).