[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate

C16H10Cl2O5S — CID 6177668

IUPAC[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C16H10Cl2O5S/c1-24(20,21)23-10-3-4-11-14(8-10)22-15(16(11)19)7-9-2-5-12(17)13(18)6-9/h2-8H,1H3/b15-7-
InChIKeyLPRIUIBCILCMGY-CHHVJCJISA-N
MW385.22 g/mol
LogP3.95
Rot. Bonds3

About [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate

[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate (PubChem CID 6177668) has the molecular formula C16H10Cl2O5S and a molecular weight of 385.22 g/mol. Its IUPAC name is [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
PubChem CID6177668
Molecular FormulaC16H10Cl2O5S
Molecular Weight385.22 g/mol
Exact Mass383.96
IUPAC Name[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C16H10Cl2O5S/c1-24(20,21)23-10-3-4-11-14(8-10)22-15(16(11)19)7-9-2-5-12(17)13(18)6-9/h2-8H,1H3/b15-7-
InChIKeyLPRIUIBCILCMGY-CHHVJCJISA-N
XLogP3.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6220361
N-hydroxy-3-[(6-methylsulfonyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzeneamine oxide
CID 163120653
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 2005453
tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3680887
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
CID 2002858
6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861245
6-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265875
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 2017519
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzenesulfonate
CID 2027424
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6198966

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
The IUPAC name of [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate (CID 6177668) is [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate.
What is the SMILES notation for [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
The canonical SMILES for [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O.
What is the InChIKey of [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
The InChIKey is LPRIUIBCILCMGY-CHHVJCJISA-N. The full InChI is InChI=1S/C16H10Cl2O5S/c1-24(20,21)23-10-3-4-11-14(8-10)22-15(16(11)19)7-9-2-5-12(17)13(18)6-9/h2-8H,1H3/b15-7-.
What are the key properties of [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate has a molecular weight of 385.22 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate is sourced from PubChem (CID 6177668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).