(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one

C19H20O4S — CID 122363978

IUPAC(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C(=O)C(C)(C)O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H20O4S/c1-13-9-11-15(12-10-13)24(21,22)17-16(14-7-5-4-6-8-14)23-19(2,3)18(17)20/h4-12,16-17H,1-3H3/t16-,17-/m0/s1
InChIKeyRSRITYNVAZPFPI-IRXDYDNUSA-N
MW344.43 g/mol
LogP3.26
Rot. Bonds3

About (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one

(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one (PubChem CID 122363978) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one
PubChem CID122363978
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C(=O)C(C)(C)O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H20O4S/c1-13-9-11-15(12-10-13)24(21,22)17-16(14-7-5-4-6-8-14)23-19(2,3)18(17)20/h4-12,16-17H,1-3H3/t16-,17-/m0/s1
InChIKeyRSRITYNVAZPFPI-IRXDYDNUSA-N
XLogP3.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
2,2-Dimethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
CID 9884461
2,2-dimethyl-4-(3-fluorophenyl)-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9950762
3-(3-Methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one
CID 11280928
4-(3,4-difluorophenyl)-2,2-dimethyl-5-(4-(methylsulfonyl)phenyl)furan-3(2H)-one
CID 9842737
4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-(methylsulfonyl)phenyl)furan-3(2H)-one
CID 9864552
2-Ethyl-2-methyl-5-{4-(methylsulfonyl)phenyl}-4-phenyl-3(2h)-furanone
CID 11164138
5-(2-Fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
CID 11164824
3-(3-Fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one
CID 11176638
3-(3-Methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one
CID 11188233
5-(3-Fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
CID 11222135
4-(4acetylphenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 11222843

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one?
The IUPAC name of (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one (CID 122363978) is (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one?
The canonical SMILES for (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one is Cc1ccc(S(=O)(=O)[C@@H]2C(=O)C(C)(C)O[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one?
The InChIKey is RSRITYNVAZPFPI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H20O4S/c1-13-9-11-15(12-10-13)24(21,22)17-16(14-7-5-4-6-8-14)23-19(2,3)18(17)20/h4-12,16-17H,1-3H3/t16-,17-/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one?
(4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one has a molecular weight of 344.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenyloxolan-3-one is sourced from PubChem (CID 122363978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).