3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one

C18H15ClO4S — CID 10292154

IUPAC3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)c(Cl)c3)COC2=O)cc1
InChIInChI=1S/C18H15ClO4S/c1-11-3-5-12(6-4-11)17-14(10-23-18(17)20)13-7-8-16(15(19)9-13)24(2,21)22/h3-9H,10H2,1-2H3
InChIKeyRQPCSKYSVWPBHF-UHFFFAOYSA-N
MW362.83 g/mol
LogP3.52
Rot. Bonds3

About 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one

3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one (PubChem CID 10292154) has the molecular formula C18H15ClO4S and a molecular weight of 362.83 g/mol. Its IUPAC name is 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one
PubChem CID10292154
Molecular FormulaC18H15ClO4S
Molecular Weight362.83 g/mol
Exact Mass362.04
IUPAC Name3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)c(Cl)c3)COC2=O)cc1
InChIInChI=1S/C18H15ClO4S/c1-11-3-5-12(6-4-11)17-14(10-23-18(17)20)13-7-8-16(15(19)9-13)24(2,21)22/h3-9H,10H2,1-2H3
InChIKeyRQPCSKYSVWPBHF-UHFFFAOYSA-N
XLogP3.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one?
The IUPAC name of 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one (CID 10292154) is 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one?
The canonical SMILES for 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)c(Cl)c3)COC2=O)cc1.
What is the InChIKey of 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one?
The InChIKey is RQPCSKYSVWPBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4S/c1-11-3-5-12(6-4-11)17-14(10-23-18(17)20)13-7-8-16(15(19)9-13)24(2,21)22/h3-9H,10H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one?
3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one has a molecular weight of 362.83 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one is sourced from PubChem (CID 10292154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).