(4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one

C14H18O4S — CID 122363976

IUPAC(4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C(=O)C(C)(C)O[C@H]2C)cc1
InChIInChI=1S/C14H18O4S/c1-9-5-7-11(8-6-9)19(16,17)12-10(2)18-14(3,4)13(12)15/h5-8,10,12H,1-4H3/t10-,12-/m0/s1
InChIKeyRFOZAONIZRAVON-JQWIXIFHSA-N
MW282.36 g/mol
LogP1.90
Rot. Bonds2

About (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one

(4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one (PubChem CID 122363976) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one.

Molecular Properties

Compound Name(4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one
PubChem CID122363976
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C(=O)C(C)(C)O[C@H]2C)cc1
InChIInChI=1S/C14H18O4S/c1-9-5-7-11(8-6-9)19(16,17)12-10(2)18-14(3,4)13(12)15/h5-8,10,12H,1-4H3/t10-,12-/m0/s1
InChIKeyRFOZAONIZRAVON-JQWIXIFHSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
Ethyl 2-(4-methylphenyl)sulfonylbutanoate
CID 13172877
(5S)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 13758394
3-Methoxy-1-(4-methylbenzene-1-sulfonyl)-1-(methylsulfanyl)propan-2-one
CID 13978164
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 101205340
[(2R,3S)-3-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-4-oxohexan-2-yl] acetate
CID 134924127

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one?
The IUPAC name of (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one (CID 122363976) is (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one.
What is the SMILES notation for (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one?
The canonical SMILES for (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one is Cc1ccc(S(=O)(=O)[C@@H]2C(=O)C(C)(C)O[C@H]2C)cc1.
What is the InChIKey of (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one?
The InChIKey is RFOZAONIZRAVON-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9-5-7-11(8-6-9)19(16,17)12-10(2)18-14(3,4)13(12)15/h5-8,10,12H,1-4H3/t10-,12-/m0/s1.
What are the key properties of (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one?
(4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one has a molecular weight of 282.36 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one is sourced from PubChem (CID 122363976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).