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

C19H17ClO4S — CID 142769918

IUPAC5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2cccc(Cl)c2)=C(c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C19H17ClO4S/c1-19(2)18(21)16(12-7-9-15(10-8-12)25(3,22)23)17(24-19)13-5-4-6-14(20)11-13/h4-11H,1-3H3
InChIKeyNIYMJTMJHCMFSJ-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.99
Rot. Bonds3

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

5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 142769918) has the molecular formula C19H17ClO4S and a molecular weight of 376.86 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
PubChem CID142769918
Molecular FormulaC19H17ClO4S
Molecular Weight376.86 g/mol
Exact Mass376.05
IUPAC Name5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2cccc(Cl)c2)=C(c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C19H17ClO4S/c1-19(2)18(21)16(12-7-9-15(10-8-12)25(3,22)23)17(24-19)13-5-4-6-14(20)11-13/h4-11H,1-3H3
InChIKeyNIYMJTMJHCMFSJ-UHFFFAOYSA-N
XLogP3.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one (CID 142769918) is 5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one is CC1(C)OC(c2cccc(Cl)c2)=C(c2ccc(S(C)(=O)=O)cc2)C1=O.
What is the InChIKey of 5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is NIYMJTMJHCMFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4S/c1-19(2)18(21)16(12-7-9-15(10-8-12)25(3,22)23)17(24-19)13-5-4-6-14(20)11-13/h4-11H,1-3H3.
What are the key properties of 5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one?
5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 376.86 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 142769918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).