2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one

C17H16O4S2 — CID 11772424

IUPAC2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccsc2)C1=O
InChIInChI=1S/C17H16O4S2/c1-17(2)16(18)14(12-8-9-22-10-12)15(21-17)11-4-6-13(7-5-11)23(3,19)20/h4-10H,1-3H3
InChIKeyBENGSGPWRHSAHX-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.40
Rot. Bonds3

About 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one

2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one (PubChem CID 11772424) has the molecular formula C17H16O4S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
PubChem CID11772424
Molecular FormulaC17H16O4S2
Molecular Weight348.45 g/mol
Exact Mass348.05
IUPAC Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccsc2)C1=O
InChIInChI=1S/C17H16O4S2/c1-17(2)16(18)14(12-8-9-22-10-12)15(21-17)11-4-6-13(7-5-11)23(3,19)20/h4-10H,1-3H3
InChIKeyBENGSGPWRHSAHX-UHFFFAOYSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one?
The IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one (CID 11772424) is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one?
The canonical SMILES for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccsc2)C1=O.
What is the InChIKey of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one?
The InChIKey is BENGSGPWRHSAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S2/c1-17(2)16(18)14(12-8-9-22-10-12)15(21-17)11-4-6-13(7-5-11)23(3,19)20/h4-10H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one?
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one has a molecular weight of 348.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one is sourced from PubChem (CID 11772424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).