5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one

C19H16FNO5S — CID 18385888

IUPAC5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one
SMILESCS(=O)c1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)C(C)(C)O2)cc1F
InChIInChI=1S/C19H16FNO5S/c1-19(2)18(22)16(11-4-7-13(8-5-11)21(23)24)17(26-19)12-6-9-15(27(3)25)14(20)10-12/h4-10H,1-3H3
InChIKeyHOUQFQJDAWFYOP-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.72
Rot. Bonds4

About 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one

5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one (PubChem CID 18385888) has the molecular formula C19H16FNO5S and a molecular weight of 389.40 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one
PubChem CID18385888
Molecular FormulaC19H16FNO5S
Molecular Weight389.40 g/mol
Exact Mass389.07
IUPAC Name5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one
SMILESCS(=O)c1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)C(C)(C)O2)cc1F
InChIInChI=1S/C19H16FNO5S/c1-19(2)18(22)16(11-4-7-13(8-5-11)21(23)24)17(26-19)12-6-9-15(27(3)25)14(20)10-12/h4-10H,1-3H3
InChIKeyHOUQFQJDAWFYOP-UHFFFAOYSA-N
XLogP3.72
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one?
The IUPAC name of 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one (CID 18385888) is 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one?
The canonical SMILES for 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one is CS(=O)c1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)C(C)(C)O2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one?
The InChIKey is HOUQFQJDAWFYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5S/c1-19(2)18(22)16(11-4-7-13(8-5-11)21(23)24)17(26-19)12-6-9-15(27(3)25)14(20)10-12/h4-10H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one?
5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one has a molecular weight of 389.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one is sourced from PubChem (CID 18385888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).