2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate

C18H16O8S — CID 144975853

IUPAC2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate
SMILESCS(=O)(=O)CCOC(=O)/C=C(\O)c1cc2c(o1)C(=O)c1ccccc1C2O
InChIInChI=1S/C18H16O8S/c1-27(23,24)7-6-25-15(20)9-13(19)14-8-12-16(21)10-4-2-3-5-11(10)17(22)18(12)26-14/h2-5,8-9,16,19,21H,6-7H2,1H3/b13-9-
InChIKeyIGCZOBQSZMDCRP-LCYFTJDESA-N
MW392.39 g/mol
LogP1.39
Rot. Bonds5

About 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate

2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate (PubChem CID 144975853) has the molecular formula C18H16O8S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate
PubChem CID144975853
Molecular FormulaC18H16O8S
Molecular Weight392.39 g/mol
Exact Mass392.06
IUPAC Name2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate
SMILESCS(=O)(=O)CCOC(=O)/C=C(\O)c1cc2c(o1)C(=O)c1ccccc1C2O
InChIInChI=1S/C18H16O8S/c1-27(23,24)7-6-25-15(20)9-13(19)14-8-12-16(21)10-4-2-3-5-11(10)17(22)18(12)26-14/h2-5,8-9,16,19,21H,6-7H2,1H3/b13-9-
InChIKeyIGCZOBQSZMDCRP-LCYFTJDESA-N
XLogP1.39
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate?
The IUPAC name of 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate (CID 144975853) is 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate.
What is the SMILES notation for 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate?
The canonical SMILES for 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate is CS(=O)(=O)CCOC(=O)/C=C(\O)c1cc2c(o1)C(=O)c1ccccc1C2O.
What is the InChIKey of 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate?
The InChIKey is IGCZOBQSZMDCRP-LCYFTJDESA-N. The full InChI is InChI=1S/C18H16O8S/c1-27(23,24)7-6-25-15(20)9-13(19)14-8-12-16(21)10-4-2-3-5-11(10)17(22)18(12)26-14/h2-5,8-9,16,19,21H,6-7H2,1H3/b13-9-.
What are the key properties of 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate?
2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate has a molecular weight of 392.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl (Z)-3-hydroxy-3-(4-hydroxy-9-oxo-4H-benzo[f][1]benzofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 144975853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).