(5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane

C17H26O4S — CID 134880378

IUPAC(5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
SMILESCc1ccc(S(=O)(=O)C[C@H]2C(C)OC(C)(C)OC2(C)C)cc1
InChIInChI=1S/C17H26O4S/c1-12-7-9-14(10-8-12)22(18,19)11-15-13(2)20-17(5,6)21-16(15,3)4/h7-10,13,15H,11H2,1-6H3/t13?,15-/m0/s1
InChIKeyZQBCFXUMPWKQAJ-WUJWULDRSA-N
MW326.46 g/mol
LogP3.33
Rot. Bonds3

About (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane

(5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane (PubChem CID 134880378) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane.

Molecular Properties

Compound Name(5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
PubChem CID134880378
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name(5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
SMILESCc1ccc(S(=O)(=O)C[C@H]2C(C)OC(C)(C)OC2(C)C)cc1
InChIInChI=1S/C17H26O4S/c1-12-7-9-14(10-8-12)22(18,19)11-15-13(2)20-17(5,6)21-16(15,3)4/h7-10,13,15H,11H2,1-6H3/t13?,15-/m0/s1
InChIKeyZQBCFXUMPWKQAJ-WUJWULDRSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane with MolForge

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Related Compounds

Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
1-(3,3-Dimethoxypropylsulfonyl)-4-methylbenzene
CID 10901308
1-[1-Fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
CID 134875906
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
4-Fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane
CID 90077814
(5S,6S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 9973667
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]pentane-2,4-diol
CID 10356675
(4S)-4-(benzenesulfonylmethyl)-2,2,4,6,6-pentamethyl-1,3-dioxane
CID 10567116
6-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-2H-pyran
CID 11043241
(2R,4R)-6-(benzenesulfonylmethyl)-4-methyl-2-propan-2-yloxy-3,4-dihydro-2H-pyran
CID 11109689

Frequently Asked Questions

What is the IUPAC name of (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane?
The IUPAC name of (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane (CID 134880378) is (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane.
What is the SMILES notation for (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane?
The canonical SMILES for (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane is Cc1ccc(S(=O)(=O)C[C@H]2C(C)OC(C)(C)OC2(C)C)cc1.
What is the InChIKey of (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane?
The InChIKey is ZQBCFXUMPWKQAJ-WUJWULDRSA-N. The full InChI is InChI=1S/C17H26O4S/c1-12-7-9-14(10-8-12)22(18,19)11-15-13(2)20-17(5,6)21-16(15,3)4/h7-10,13,15H,11H2,1-6H3/t13?,15-/m0/s1.
What are the key properties of (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane?
(5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane has a molecular weight of 326.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane is sourced from PubChem (CID 134880378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).