[5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C21H24O7S2 — CID 134969910

IUPAC[5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(C)(C)OC2/C=C/S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24O7S2/c1-16-9-11-18(12-10-16)30(24,25)26-15-20-19(27-21(2,3)28-20)13-14-29(22,23)17-7-5-4-6-8-17/h4-14,19-20H,15H2,1-3H3/b14-13+
InChIKeyQNXRYJKWYABKQQ-BUHFOSPRSA-N
MW452.55 g/mol
LogP3.21
Rot. Bonds7

About [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134969910) has the molecular formula C21H24O7S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID134969910
Molecular FormulaC21H24O7S2
Molecular Weight452.55 g/mol
Exact Mass452.10
IUPAC Name[5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(C)(C)OC2/C=C/S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24O7S2/c1-16-9-11-18(12-10-16)30(24,25)26-15-20-19(27-21(2,3)28-20)13-14-29(22,23)17-7-5-4-6-8-17/h4-14,19-20H,15H2,1-3H3/b14-13+
InChIKeyQNXRYJKWYABKQQ-BUHFOSPRSA-N
XLogP3.21
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzenesulfonate)
CID 14114221
2-[2-[2-(4-Methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11211916
[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11211917
[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13195562
(4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane
CID 10928767
(3aS,7aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
CID 10969450
[(4R,5S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11155202

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 134969910) is [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OC(C)(C)OC2/C=C/S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QNXRYJKWYABKQQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H24O7S2/c1-16-9-11-18(12-10-16)30(24,25)26-15-20-19(27-21(2,3)28-20)13-14-29(22,23)17-7-5-4-6-8-17/h4-14,19-20H,15H2,1-3H3/b14-13+.
What are the key properties of [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 452.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134969910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).