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

C16H10Cl2O5S — CID 6220361

IUPAC[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1Cl)C2=O
InChIInChI=1S/C16H10Cl2O5S/c1-24(20,21)23-10-5-6-11-13(8-10)22-14(16(11)19)7-9-3-2-4-12(17)15(9)18/h2-8H,1H3/b14-7-
InChIKeyLFCUCCPAWKHFDW-AUWJEWJLSA-N
MW385.22 g/mol
LogP3.95
Rot. Bonds3

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

[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate (PubChem CID 6220361) has the molecular formula C16H10Cl2O5S and a molecular weight of 385.22 g/mol. Its IUPAC name is [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
PubChem CID6220361
Molecular FormulaC16H10Cl2O5S
Molecular Weight385.22 g/mol
Exact Mass383.96
IUPAC Name[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1Cl)C2=O
InChIInChI=1S/C16H10Cl2O5S/c1-24(20,21)23-10-5-6-11-13(8-10)22-14(16(11)19)7-9-3-2-4-12(17)15(9)18/h2-8H,1H3/b14-7-
InChIKeyLFCUCCPAWKHFDW-AUWJEWJLSA-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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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
The IUPAC name of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate (CID 6220361) is [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate.
What is the SMILES notation for [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
The canonical SMILES for [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1Cl)C2=O.
What is the InChIKey of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
The InChIKey is LFCUCCPAWKHFDW-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H10Cl2O5S/c1-24(20,21)23-10-5-6-11-13(8-10)22-14(16(11)19)7-9-3-2-4-12(17)15(9)18/h2-8H,1H3/b14-7-.
What are the key properties of [(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate?
[(2Z)-2-[(2,3-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-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate is sourced from PubChem (CID 6220361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).