2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

C21H22O8S2 — CID 10917623

IUPAC2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC1(C)O[C@H](C(=O)CS(=O)(=O)c2ccccc2)[C@@H](C(=O)CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C21H22O8S2/c1-21(2)28-19(17(22)13-30(24,25)15-9-5-3-6-10-15)20(29-21)18(23)14-31(26,27)16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyJBJNYHYJHIDERD-WOJBJXKFSA-N
MW466.53 g/mol
LogP1.59
Rot. Bonds8

About 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 10917623) has the molecular formula C21H22O8S2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID10917623
Molecular FormulaC21H22O8S2
Molecular Weight466.53 g/mol
Exact Mass466.08
IUPAC Name2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC1(C)O[C@H](C(=O)CS(=O)(=O)c2ccccc2)[C@@H](C(=O)CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C21H22O8S2/c1-21(2)28-19(17(22)13-30(24,25)15-9-5-3-6-10-15)20(29-21)18(23)14-31(26,27)16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyJBJNYHYJHIDERD-WOJBJXKFSA-N
XLogP1.59
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
(3R)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dithian-2-yl)butan-1-one
CID 134875057
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone
CID 11142930
[1-(Benzenesulfonyl)-5-oxohexan-3-yl] 5-(benzenesulfinyl)-3-methoxypentanoate
CID 58602187
1-[(4R,5R)-2,2-dimethyl-5-[2-[(R)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
CID 10576026
dimethyl (4S,5S)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate
CID 11221623
1-[(4S,5S)-2,2-dimethyl-5-[2-[(S)-(4-methylphenyl)sulfinyl]acetyl]-1,3-dioxolan-4-yl]-2-[(S)-(4-methylphenyl)sulfinyl]ethanone
CID 11798276
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone
CID 14464201
4-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one
CID 14682673
(2R,5S)-5-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-one
CID 54672474
4-[2,2-Bis(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 56602044
1-[(4S,5S)-2,2-dimethyl-5-[2-(4-methylphenyl)sulfinylacetyl]-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfinylethanone
CID 100963522

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 10917623) is 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is CC1(C)O[C@H](C(=O)CS(=O)(=O)c2ccccc2)[C@@H](C(=O)CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is JBJNYHYJHIDERD-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H22O8S2/c1-21(2)28-19(17(22)13-30(24,25)15-9-5-3-6-10-15)20(29-21)18(23)14-31(26,27)16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 466.53 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(4S,5S)-5-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 10917623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).