[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate

C21H14F2N2O4S — CID 137346309

IUPAC[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2-c2nnc(-c3c(F)cccc3F)o2)cc1
InChIInChI=1S/C21H14F2N2O4S/c1-13-9-11-14(12-10-13)30(26,27)29-18-8-3-2-5-15(18)20-24-25-21(28-20)19-16(22)6-4-7-17(19)23/h2-12H,1H3
InChIKeyOJTYPCXYDNSSAC-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.76
Rot. Bonds5

About [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate

[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 137346309) has the molecular formula C21H14F2N2O4S and a molecular weight of 428.42 g/mol. Its IUPAC name is [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID137346309
Molecular FormulaC21H14F2N2O4S
Molecular Weight428.42 g/mol
Exact Mass428.06
IUPAC Name[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2-c2nnc(-c3c(F)cccc3F)o2)cc1
InChIInChI=1S/C21H14F2N2O4S/c1-13-9-11-14(12-10-13)30(26,27)29-18-8-3-2-5-15(18)20-24-25-21(28-20)19-16(22)6-4-7-17(19)23/h2-12H,1H3
InChIKeyOJTYPCXYDNSSAC-UHFFFAOYSA-N
XLogP4.76
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 135391526
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552649
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
4-methyl-N-[2-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)phenyl]benzenesulfonamide
CID 101406239
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
CID 168552318
2-(2-fluorophenyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 781493
2-(2-fluorophenyl)-5-[1-methyl-5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1,3,4-oxadiazole
CID 53019085
(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate
CID 110272723
[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
CID 168540888
N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 3480387

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate (CID 137346309) is [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2-c2nnc(-c3c(F)cccc3F)o2)cc1.
What is the InChIKey of [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OJTYPCXYDNSSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O4S/c1-13-9-11-14(12-10-13)30(26,27)29-18-8-3-2-5-15(18)20-24-25-21(28-20)19-16(22)6-4-7-17(19)23/h2-12H,1H3.
What are the key properties of [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate?
[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 428.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137346309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).