(4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one

C14H18O5S — CID 12850319

IUPAC(4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)[C@@H]2CC(=O)O[C@H]2O)cc1
InChIInChI=1S/C14H18O5S/c1-9-4-6-10(7-5-9)20(17,18)14(2,3)11-8-12(15)19-13(11)16/h4-7,11,13,16H,8H2,1-3H3/t11-,13-/m1/s1
InChIKeyUQBQIXXNLWXKQU-DGCLKSJQSA-N
MW298.36 g/mol
LogP1.43
Rot. Bonds3

About (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one

(4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one (PubChem CID 12850319) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
PubChem CID12850319
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)[C@@H]2CC(=O)O[C@H]2O)cc1
InChIInChI=1S/C14H18O5S/c1-9-4-6-10(7-5-9)20(17,18)14(2,3)11-8-12(15)19-13(11)16/h4-7,11,13,16H,8H2,1-3H3/t11-,13-/m1/s1
InChIKeyUQBQIXXNLWXKQU-DGCLKSJQSA-N
XLogP1.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
2(3H)-Furanone, dihydro-5-hydroxy-4-(4-(methylsulfonyl)phenyl)-3-phenyl-
CID 644098
2-[4-(Difluoromethyl)phenyl]sulfonyl-4-ethoxy-2-methylbutanoic acid
CID 70666012
dimethyl (1R,2R)-4-(4-methylphenyl)sulfonylcyclohex-4-ene-1,2-dicarboxylate
CID 12457105
2,3-Dimethyl-2-(p-tolylsulfonyl)butyric acid
CID 139069600
Cyclobutanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, ethyl ester
CID 93549
(3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
CID 12183693
(2R,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
CID 15327235
Ogspwdjtbspjfq-kgliplirsa-
CID 15197452
Dimethyl 2-[2-(4-methylphenyl)sulfonylethyl]butanedioate
CID 85626371
4-p-Tolylsulfonyl-4-methyl-3-dimethoxymethyl-pentanoic acid
CID 12850317

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The IUPAC name of (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one (CID 12850319) is (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one.
What is the SMILES notation for (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The canonical SMILES for (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one is Cc1ccc(S(=O)(=O)C(C)(C)[C@@H]2CC(=O)O[C@H]2O)cc1.
What is the InChIKey of (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The InChIKey is UQBQIXXNLWXKQU-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H18O5S/c1-9-4-6-10(7-5-9)20(17,18)14(2,3)11-8-12(15)19-13(11)16/h4-7,11,13,16H,8H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
(4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one has a molecular weight of 298.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one is sourced from PubChem (CID 12850319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).