lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane

C13H17LiO4S — CID 135051165

IUPAClithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
SMILESCc1ccc(S(=O)(=O)[CH-]CC2(C)OCCO2)cc1.[Li+]
InChIInChI=1S/C13H17O4S.Li/c1-11-3-5-12(6-4-11)18(14,15)10-7-13(2)16-8-9-17-13;/h3-6,10H,7-9H2,1-2H3;/q-1;+1
InChIKeyYEUZWMXFTJPZJZ-UHFFFAOYSA-N
MW276.28 g/mol
LogP-0.91
Rot. Bonds4

About lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane

lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane (PubChem CID 135051165) has the molecular formula C13H17LiO4S and a molecular weight of 276.28 g/mol. Its IUPAC name is lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane.

Molecular Properties

Compound Namelithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
PubChem CID135051165
Molecular FormulaC13H17LiO4S
Molecular Weight276.28 g/mol
Exact Mass276.10
IUPAC Namelithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
SMILESCc1ccc(S(=O)(=O)[CH-]CC2(C)OCCO2)cc1.[Li+]
InChIInChI=1S/C13H17O4S.Li/c1-11-3-5-12(6-4-11)18(14,15)10-7-13(2)16-8-9-17-13;/h3-6,10H,7-9H2,1-2H3;/q-1;+1
InChIKeyYEUZWMXFTJPZJZ-UHFFFAOYSA-N
XLogP-0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
(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
1,1-Dioxo-1lambda6-thiolan-3-yl 4-methylbenzene-1-sulfonate
CID 3113012
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
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
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
(2,2-Diethoxyethyl)(p-tolyl)sulfane
CID 7015317
Ethyl 2-tosylpropanoate
CID 10848678
1-(3,3-Dimethoxypropylsulfonyl)-4-methylbenzene
CID 10901308

Frequently Asked Questions

What is the IUPAC name of lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane?
The IUPAC name of lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane (CID 135051165) is lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane.
What is the SMILES notation for lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane?
The canonical SMILES for lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane is Cc1ccc(S(=O)(=O)[CH-]CC2(C)OCCO2)cc1.[Li+].
What is the InChIKey of lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane?
The InChIKey is YEUZWMXFTJPZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4S.Li/c1-11-3-5-12(6-4-11)18(14,15)10-7-13(2)16-8-9-17-13;/h3-6,10H,7-9H2,1-2H3;/q-1;+1.
What are the key properties of lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane?
lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane has a molecular weight of 276.28 g/mol, XLogP of -0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane is sourced from PubChem (CID 135051165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).