4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane

C17H24O5S — CID 146294531

IUPAC4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(C[C@@H]2CC(CS(=O)(=O)c3ccccc3)CO2)O1
InChIInChI=1S/C17H24O5S/c1-17(2)21-11-15(22-17)9-14-8-13(10-20-14)12-23(18,19)16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3/t13?,14-,15?/m0/s1
InChIKeyKGFVJJQJIWMAOQ-SLTAFYQDSA-N
MW340.44 g/mol
LogP2.41
Rot. Bonds5

About 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane

4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 146294531) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID146294531
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(C[C@@H]2CC(CS(=O)(=O)c3ccccc3)CO2)O1
InChIInChI=1S/C17H24O5S/c1-17(2)21-11-15(22-17)9-14-8-13(10-20-14)12-23(18,19)16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3/t13?,14-,15?/m0/s1
InChIKeyKGFVJJQJIWMAOQ-SLTAFYQDSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Benzenesulfonyl)-7-methyl-1-(2-methyl-1,3-dioxolan-2-yl)oct-6-ene-3,5-diol
CID 395715
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
(5R)-5-[2-(benzenesulfonyl)ethyl]-2,2,4,4-tetramethyl-1,3-dioxolane
CID 15161471
(4R)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 102189636
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
(4R,5R)-4-(benzenesulfinylmethyl)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 134872995
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901
2-[10-(Benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
CID 134879378

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (CID 146294531) is 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(C[C@@H]2CC(CS(=O)(=O)c3ccccc3)CO2)O1.
What is the InChIKey of 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is KGFVJJQJIWMAOQ-SLTAFYQDSA-N. The full InChI is InChI=1S/C17H24O5S/c1-17(2)21-11-15(22-17)9-14-8-13(10-20-14)12-23(18,19)16-6-4-3-5-7-16/h3-7,13-15H,8-12H2,1-2H3/t13?,14-,15?/m0/s1.
What are the key properties of 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 340.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-(benzenesulfonylmethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 146294531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).