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

C16H22O4S — CID 122363986

IUPAC(4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one
SMILESCC[C@]1(C)OC(C)(C)C(=O)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O4S/c1-6-16(5)14(13(17)15(3,4)20-16)21(18,19)12-9-7-11(2)8-10-12/h7-10,14H,6H2,1-5H3/t14-,16+/m1/s1
InChIKeyXQOJSLLDAJMDOV-ZBFHGGJFSA-N
MW310.42 g/mol
LogP2.68
Rot. Bonds3

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

(4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one (PubChem CID 122363986) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is (4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one.

Molecular Properties

Compound Name(4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one
PubChem CID122363986
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name(4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one
SMILESCC[C@]1(C)OC(C)(C)C(=O)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O4S/c1-6-16(5)14(13(17)15(3,4)20-16)21(18,19)12-9-7-11(2)8-10-12/h7-10,14H,6H2,1-5H3/t14-,16+/m1/s1
InChIKeyXQOJSLLDAJMDOV-ZBFHGGJFSA-N
XLogP2.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(5S)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 13758394
1-(2-Methyloxiran-2-yl)-3-tosyl-3-phenylpropan-1-one
CID 129794029
(5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 134931832
(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one
CID 139094332
2-(Benzenesulfonylmethyl)-5-benzyloxolan-3-one
CID 164685365
3-(Benzenesulfonylmethyl)-1-oxaspiro[4.5]decan-4-one
CID 20093629
4-Methoxy-6-(4-methylphenyl)sulfonylhexan-2-one
CID 20802088
(5R)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione
CID 53832978
5,5-Dimethyl-4-(4-methylsulfonylphenyl)oxolane-2,3-dione
CID 54341444
4-Methylbenzenesulfonate;1-(thiolan-1-ium-1-yl)hexan-2-one
CID 88009278
[1-(2-Oxohexyl)thiolan-1-yl] 4-methylbenzenesulfonate
CID 88034171

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one?
The IUPAC name of (4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one (CID 122363986) is (4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one.
What is the SMILES notation for (4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one?
The canonical SMILES for (4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one is CC[C@]1(C)OC(C)(C)C(=O)[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one?
The InChIKey is XQOJSLLDAJMDOV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22O4S/c1-6-16(5)14(13(17)15(3,4)20-16)21(18,19)12-9-7-11(2)8-10-12/h7-10,14H,6H2,1-5H3/t14-,16+/m1/s1.
What are the key properties of (4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one?
(4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one has a molecular weight of 310.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethyl-2,2,5-trimethyl-4-(4-methylphenyl)sulfonyloxolan-3-one is sourced from PubChem (CID 122363986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).