2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate

C20H24O7S2 — CID 58773635

IUPAC2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(CCS(=O)(=O)c3ccccc3)OCCO2)cc1
InChIInChI=1S/C20H24O7S2/c1-17-7-9-19(10-8-17)29(23,24)27-13-11-20(25-14-15-26-20)12-16-28(21,22)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyMMGZSSDYWKZUGN-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.70
Rot. Bonds9

About 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate

2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 58773635) has the molecular formula C20H24O7S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID58773635
Molecular FormulaC20H24O7S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC Name2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(CCS(=O)(=O)c3ccccc3)OCCO2)cc1
InChIInChI=1S/C20H24O7S2/c1-17-7-9-19(10-8-17)29(23,24)27-13-11-20(25-14-15-26-20)12-16-28(21,22)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyMMGZSSDYWKZUGN-UHFFFAOYSA-N
XLogP2.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
(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
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
1-Desoxy-3,4-ditosyl-2,5-methylene-l-rhamnitol
CID 345990

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate (CID 58773635) is 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2(CCS(=O)(=O)c3ccccc3)OCCO2)cc1.
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is MMGZSSDYWKZUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7S2/c1-17-7-9-19(10-8-17)29(23,24)27-13-11-20(25-14-15-26-20)12-16-28(21,22)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3.
What are the key properties of 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate?
2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 440.54 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58773635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).