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

C17H11Cl2NO5S — CID 126094573

IUPAC[4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCC1=NOC(=O)/C1=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2NO5S/c1-10-15(17(21)24-20-10)9-11-8-13(19)4-7-16(11)25-26(22,23)14-5-2-12(18)3-6-14/h2-9H,1H3/b15-9-
InChIKeyWEFSNAKCZUDQJG-DHDCSXOGSA-N
MW412.25 g/mol
LogP4.08
Rot. Bonds4

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

[4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126094573) has the molecular formula C17H11Cl2NO5S and a molecular weight of 412.25 g/mol. Its IUPAC name is [4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126094573
Molecular FormulaC17H11Cl2NO5S
Molecular Weight412.25 g/mol
Exact Mass410.97
IUPAC Name[4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCC1=NOC(=O)/C1=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2NO5S/c1-10-15(17(21)24-20-10)9-11-8-13(19)4-7-16(11)25-26(22,23)14-5-2-12(18)3-6-14/h2-9H,1H3/b15-9-
InChIKeyWEFSNAKCZUDQJG-DHDCSXOGSA-N
XLogP4.08
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 54.08
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

[2,4-dichloro-6-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098706
[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126093107
(4Z)-4-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 126087962
[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126090044
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076938
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126087138
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126225468
(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 24761514
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 46499891
[4-chloro-2-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076232

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 126094573) is [4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is CC1=NOC(=O)/C1=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is WEFSNAKCZUDQJG-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H11Cl2NO5S/c1-10-15(17(21)24-20-10)9-11-8-13(19)4-7-16(11)25-26(22,23)14-5-2-12(18)3-6-14/h2-9H,1H3/b15-9-.
What are the key properties of [4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 412.25 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126094573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).