lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane

C12H15LiO4S — CID 134874876

IUPAClithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane
SMILESCC1(C[CH-]S(=O)(=O)c2ccccc2)OCCO1.[Li+]
InChIInChI=1S/C12H15O4S.Li/c1-12(15-8-9-16-12)7-10-17(13,14)11-5-3-2-4-6-11;/h2-6,10H,7-9H2,1H3;/q-1;+1
InChIKeyHPJJPBFEABFXIW-UHFFFAOYSA-N
MW262.26 g/mol
LogP-1.22
Rot. Bonds4

About lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane

lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane (PubChem CID 134874876) has the molecular formula C12H15LiO4S and a molecular weight of 262.26 g/mol. Its IUPAC name is lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Namelithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane
PubChem CID134874876
Molecular FormulaC12H15LiO4S
Molecular Weight262.26 g/mol
Exact Mass262.09
IUPAC Namelithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane
SMILESCC1(C[CH-]S(=O)(=O)c2ccccc2)OCCO1.[Li+]
InChIInChI=1S/C12H15O4S.Li/c1-12(15-8-9-16-12)7-10-17(13,14)11-5-3-2-4-6-11;/h2-6,10H,7-9H2,1H3;/q-1;+1
InChIKeyHPJJPBFEABFXIW-UHFFFAOYSA-N
XLogP-1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-1.22
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

Ethyl (phenylsulphonyl)acetate
CID 82078
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
2-Ethoxyethylsulfonylbenzene
CID 44377531
2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
Furan, tetrahydro-2-(phenylsulfonyl)-
CID 10998330
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791

Frequently Asked Questions

What is the IUPAC name of lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane?
The IUPAC name of lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane (CID 134874876) is lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane is CC1(C[CH-]S(=O)(=O)c2ccccc2)OCCO1.[Li+].
What is the InChIKey of lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane?
The InChIKey is HPJJPBFEABFXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O4S.Li/c1-12(15-8-9-16-12)7-10-17(13,14)11-5-3-2-4-6-11;/h2-6,10H,7-9H2,1H3;/q-1;+1.
What are the key properties of lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane?
lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane has a molecular weight of 262.26 g/mol, XLogP of -1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 134874876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).