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

C19H16FNO6S — CID 18385805

IUPAC5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H16FNO6S/c1-19(2)18(22)16(11-4-7-13(8-5-11)21(23)24)17(27-19)12-6-9-15(14(20)10-12)28(3,25)26/h4-10H,1-3H3
InChIKeyIWJLPCWSRFCYDB-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.38
Rot. Bonds4

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

5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one (PubChem CID 18385805) has the molecular formula C19H16FNO6S and a molecular weight of 405.40 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one
PubChem CID18385805
Molecular FormulaC19H16FNO6S
Molecular Weight405.40 g/mol
Exact Mass405.07
IUPAC Name5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H16FNO6S/c1-19(2)18(22)16(11-4-7-13(8-5-11)21(23)24)17(27-19)12-6-9-15(14(20)10-12)28(3,25)26/h4-10H,1-3H3
InChIKeyIWJLPCWSRFCYDB-UHFFFAOYSA-N
XLogP3.38
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one?
The IUPAC name of 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one (CID 18385805) is 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one?
The canonical SMILES for 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one?
The InChIKey is IWJLPCWSRFCYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO6S/c1-19(2)18(22)16(11-4-7-13(8-5-11)21(23)24)17(27-19)12-6-9-15(14(20)10-12)28(3,25)26/h4-10H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one?
5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one has a molecular weight of 405.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-(4-nitrophenyl)furan-3-one is sourced from PubChem (CID 18385805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).