[4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

C23H16FNO5S — CID 139254271

IUPAC[4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H16FNO5S/c1-15-2-12-20(13-3-15)31(27,28)30-19-10-4-16(5-11-19)14-21-22(25-29-23(21)26)17-6-8-18(24)9-7-17/h2-14H,1H3/b21-14-
InChIKeyWJAHZYOSYZGJIL-STZFKDTASA-N
MW437.45 g/mol
LogP4.25
Rot. Bonds5

About [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 139254271) has the molecular formula C23H16FNO5S and a molecular weight of 437.45 g/mol. Its IUPAC name is [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID139254271
Molecular FormulaC23H16FNO5S
Molecular Weight437.45 g/mol
Exact Mass437.07
IUPAC Name[4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H16FNO5S/c1-15-2-12-20(13-3-15)31(27,28)30-19-10-4-16(5-11-19)14-21-22(25-29-23(21)26)17-6-8-18(24)9-7-17/h2-14H,1H3/b21-14-
InChIKeyWJAHZYOSYZGJIL-STZFKDTASA-N
XLogP4.25
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 139254271) is [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is WJAHZYOSYZGJIL-STZFKDTASA-N. The full InChI is InChI=1S/C23H16FNO5S/c1-15-2-12-20(13-3-15)31(27,28)30-19-10-4-16(5-11-19)14-21-22(25-29-23(21)26)17-6-8-18(24)9-7-17/h2-14H,1H3/b21-14-.
What are the key properties of [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 437.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139254271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).