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

C19H17NO6S — CID 18385616

IUPAC2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C19H17NO6S/c1-19(2)18(21)16(13-5-4-6-14(11-13)20(22)23)17(26-19)12-7-9-15(10-8-12)27(3,24)25/h4-11H,1-3H3
InChIKeyMYHMXOXFHGBANN-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.24
Rot. Bonds4

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

2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one (PubChem CID 18385616) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one
PubChem CID18385616
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C19H17NO6S/c1-19(2)18(21)16(13-5-4-6-14(11-13)20(22)23)17(26-19)12-7-9-15(10-8-12)27(3,24)25/h4-11H,1-3H3
InChIKeyMYHMXOXFHGBANN-UHFFFAOYSA-N
XLogP3.24
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.24
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 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one?
The IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one (CID 18385616) is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one?
The InChIKey is MYHMXOXFHGBANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-19(2)18(21)16(13-5-4-6-14(11-13)20(22)23)17(26-19)12-7-9-15(10-8-12)27(3,24)25/h4-11H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one?
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one has a molecular weight of 387.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-(3-nitrophenyl)furan-3-one is sourced from PubChem (CID 18385616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).