1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol

C16H24O6S2 — CID 11090134

IUPAC1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol
SMILESCSC(C(O)[C@H]1OC(C)(C)O[C@H]1CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O6S2/c1-10-5-7-11(8-6-10)24(19,20)15(23-4)13(18)14-12(9-17)21-16(2,3)22-14/h5-8,12-15,17-18H,9H2,1-4H3/t12-,13?,14-,15?/m0/s1
InChIKeyHLJNHSXQPKRIGT-LQULJDIASA-N
MW376.50 g/mol
LogP1.33
Rot. Bonds6

About 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol

1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol (PubChem CID 11090134) has the molecular formula C16H24O6S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol.

Molecular Properties

Compound Name1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol
PubChem CID11090134
Molecular FormulaC16H24O6S2
Molecular Weight376.50 g/mol
Exact Mass376.10
IUPAC Name1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol
SMILESCSC(C(O)[C@H]1OC(C)(C)O[C@H]1CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O6S2/c1-10-5-7-11(8-6-10)24(19,20)15(23-4)13(18)14-12(9-17)21-16(2,3)22-14/h5-8,12-15,17-18H,9H2,1-4H3/t12-,13?,14-,15?/m0/s1
InChIKeyHLJNHSXQPKRIGT-LQULJDIASA-N
XLogP1.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-ol
CID 15473194
((4R,5R)-5-(hydroxyMethyl)-2,2-diMethyl-1,3-dioxolan-4-yl)Methyl 4-Methylbenzenesulfonate
CID 12245806
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 14954346
[(2R,3S,4R)-2-(dimethoxymethyl)-4-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 15689098
4-(Benzenesulfonyl)-7-methyl-1-(2-methyl-1,3-dioxolan-2-yl)oct-6-ene-3,5-diol
CID 395715
[(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 21635474
(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol
CID 10852607
[(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate
CID 10905690
[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 11175721
[(4R,5R)-5-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11317315

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol?
The IUPAC name of 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol (CID 11090134) is 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol.
What is the SMILES notation for 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol?
The canonical SMILES for 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol is CSC(C(O)[C@H]1OC(C)(C)O[C@H]1CO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol?
The InChIKey is HLJNHSXQPKRIGT-LQULJDIASA-N. The full InChI is InChI=1S/C16H24O6S2/c1-10-5-7-11(8-6-10)24(19,20)15(23-4)13(18)14-12(9-17)21-16(2,3)22-14/h5-8,12-15,17-18H,9H2,1-4H3/t12-,13?,14-,15?/m0/s1.
What are the key properties of 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol?
1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol has a molecular weight of 376.50 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanol is sourced from PubChem (CID 11090134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).