[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C17H10Cl3NO5S — CID 126098706

IUPAC[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl3NO5S/c1-9-14(17(22)25-21-9)7-10-6-12(19)8-15(20)16(10)26-27(23,24)13-4-2-11(18)3-5-13/h2-8H,1H3/b14-7-
InChIKeyUWXJNYFRSJXVAN-AUWJEWJLSA-N
MW446.70 g/mol
LogP4.73
Rot. Bonds4

About [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126098706) has the molecular formula C17H10Cl3NO5S and a molecular weight of 446.70 g/mol. Its IUPAC name is [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126098706
Molecular FormulaC17H10Cl3NO5S
Molecular Weight446.70 g/mol
Exact Mass444.93
IUPAC Name[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl3NO5S/c1-9-14(17(22)25-21-9)7-10-6-12(19)8-15(20)16(10)26-27(23,24)13-4-2-11(18)3-5-13/h2-8H,1H3/b14-7-
InChIKeyUWXJNYFRSJXVAN-AUWJEWJLSA-N
XLogP4.73
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.70
LogP ≤ 54.73
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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Related Compounds

[4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126094573
(4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 126087962
[2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071631
[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126075569
methyl 4-[(5E)-5-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126075860
dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126076542
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 170872333
(4Z)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 126085225
[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076865
[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126093107
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate
CID 22886382

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 126098706) is [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is UWXJNYFRSJXVAN-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H10Cl3NO5S/c1-9-14(17(22)25-21-9)7-10-6-12(19)8-15(20)16(10)26-27(23,24)13-4-2-11(18)3-5-13/h2-8H,1H3/b14-7-.
What are the key properties of [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 446.70 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126098706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).