methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate

C22H20F2O4S — CID 73057944

IUPACmethyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate
SMILESCOC(=O)/C=C/CCCC1(C(F)(F)Sc2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C22H20F2O4S/c1-27-19(25)14-6-3-9-15-21(18-13-8-7-12-17(18)20(26)28-21)22(23,24)29-16-10-4-2-5-11-16/h2,4-8,10-14H,3,9,15H2,1H3/b14-6+
InChIKeyKLWPCPSCKVGIKP-MKMNVTDBSA-N
MW418.46 g/mol
LogP5.34
Rot. Bonds8

About methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate

methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate (PubChem CID 73057944) has the molecular formula C22H20F2O4S and a molecular weight of 418.46 g/mol. Its IUPAC name is methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate
PubChem CID73057944
Molecular FormulaC22H20F2O4S
Molecular Weight418.46 g/mol
Exact Mass418.11
IUPAC Namemethyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate
SMILESCOC(=O)/C=C/CCCC1(C(F)(F)Sc2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C22H20F2O4S/c1-27-19(25)14-6-3-9-15-21(18-13-8-7-12-17(18)20(26)28-21)22(23,24)29-16-10-4-2-5-11-16/h2,4-8,10-14H,3,9,15H2,1H3/b14-6+
InChIKeyKLWPCPSCKVGIKP-MKMNVTDBSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate?
The IUPAC name of methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate (CID 73057944) is methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate.
What is the SMILES notation for methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate?
The canonical SMILES for methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate is COC(=O)/C=C/CCCC1(C(F)(F)Sc2ccccc2)OC(=O)c2ccccc21.
What is the InChIKey of methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate?
The InChIKey is KLWPCPSCKVGIKP-MKMNVTDBSA-N. The full InChI is InChI=1S/C22H20F2O4S/c1-27-19(25)14-6-3-9-15-21(18-13-8-7-12-17(18)20(26)28-21)22(23,24)29-16-10-4-2-5-11-16/h2,4-8,10-14H,3,9,15H2,1H3/b14-6+.
What are the key properties of methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate?
methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate has a molecular weight of 418.46 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[1-[difluoro(phenylsulfanyl)methyl]-3-oxo-2-benzofuran-1-yl]hex-2-enoate is sourced from PubChem (CID 73057944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).