5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one

C19H18O4S2 — CID 10199429

IUPAC5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one
SMILESCC1(C)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18O4S2/c1-19(2)16(13-9-11-15(12-10-13)25(3,21)22)17(18(20)23-19)24-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyKFKIOJSNPDLTTQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.93
Rot. Bonds4

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

5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one (PubChem CID 10199429) has the molecular formula C19H18O4S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one
PubChem CID10199429
Molecular FormulaC19H18O4S2
Molecular Weight374.48 g/mol
Exact Mass374.06
IUPAC Name5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one
SMILESCC1(C)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18O4S2/c1-19(2)16(13-9-11-15(12-10-13)25(3,21)22)17(18(20)23-19)24-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyKFKIOJSNPDLTTQ-UHFFFAOYSA-N
XLogP3.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
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3-(1-Cyclopropyl-ethoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
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5,5-Dimethyl-3-(1-methylethoxy)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone
CID 9840237
5-Ethyl-3-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 9905875
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Cyclohexyloxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
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MQ2PE7Jmc5
CID 10088506
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CID 10108931

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one?
The IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one (CID 10199429) is 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one?
The canonical SMILES for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one is CC1(C)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one?
The InChIKey is KFKIOJSNPDLTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S2/c1-19(2)16(13-9-11-15(12-10-13)25(3,21)22)17(18(20)23-19)24-14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one?
5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one has a molecular weight of 374.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenylsulfanylfuran-2-one is sourced from PubChem (CID 10199429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).