(2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one

C16H22O5S — CID 54672474

IUPAC(2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@]1(C)OC(=O)[C@H](CCS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C16H22O5S/c1-15(2,3)16(4)20-13(14(17)21-16)10-11-22(18,19)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,16+/m0/s1
InChIKeyGKKVZLHJLQKZFA-XJKSGUPXSA-N
MW326.41 g/mol
LogP2.55
Rot. Bonds4

About (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one

(2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one (PubChem CID 54672474) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one
PubChem CID54672474
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name(2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@]1(C)OC(=O)[C@H](CCS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C16H22O5S/c1-15(2,3)16(4)20-13(14(17)21-16)10-11-22(18,19)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,16+/m0/s1
InChIKeyGKKVZLHJLQKZFA-XJKSGUPXSA-N
XLogP2.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one
CID 162398125
5-(Benzenesulfonyl)-3,3-dimethyloxolan-2-one
CID 21727499
Methyl 4-(benzenesulfonyl)-2,2-dimethoxypentanoate
CID 10870810
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
[(2R)-4-(benzenesulfonyl)-1-ethoxycarbonyloxybutan-2-yl] ethyl carbonate
CID 11337799
(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
(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one
CID 134875057
Ethyl 4-(benzenesulfonyl)-2-oxobutanoate
CID 135040251
(4R)-4-[2-(benzenesulfonyl)ethyl]-4-methyl-1,3-dioxolan-2-one
CID 138968732

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one (CID 54672474) is (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one is CC(C)(C)[C@@]1(C)OC(=O)[C@H](CCS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one?
The InChIKey is GKKVZLHJLQKZFA-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H22O5S/c1-15(2,3)16(4)20-13(14(17)21-16)10-11-22(18,19)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one?
(2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one has a molecular weight of 326.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 54672474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).