lithium 1-(benzenesulfonyl)ethylbenzene

C14H13LiO2S — CID 11470743

IUPAClithium 1-(benzenesulfonyl)ethylbenzene
SMILESC[C-](c1ccccc1)S(=O)(=O)c1ccccc1.[Li+]
InChIInChI=1S/C14H13O2S.Li/c1-12(13-8-4-2-5-9-13)17(15,16)14-10-6-3-7-11-14;/h2-11H,1H3;/q-1;+1
InChIKeyXUSPBMHSDKXFEK-UHFFFAOYSA-N
MW252.26 g/mol
LogP0.06
Rot. Bonds3

About lithium 1-(benzenesulfonyl)ethylbenzene

lithium 1-(benzenesulfonyl)ethylbenzene (PubChem CID 11470743) has the molecular formula C14H13LiO2S and a molecular weight of 252.26 g/mol. Its IUPAC name is lithium 1-(benzenesulfonyl)ethylbenzene.

Molecular Properties

Compound Namelithium 1-(benzenesulfonyl)ethylbenzene
PubChem CID11470743
Molecular FormulaC14H13LiO2S
Molecular Weight252.26 g/mol
Exact Mass252.08
IUPAC Namelithium 1-(benzenesulfonyl)ethylbenzene
SMILESC[C-](c1ccccc1)S(=O)(=O)c1ccccc1.[Li+]
InChIInChI=1S/C14H13O2S.Li/c1-12(13-8-4-2-5-9-13)17(15,16)14-10-6-3-7-11-14;/h2-11H,1H3;/q-1;+1
InChIKeyXUSPBMHSDKXFEK-UHFFFAOYSA-N
XLogP0.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium propan-2-ylsulfonylbenzene
CID 11095399
difluoromethylsulfonylbenzene
CID 21069574
1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene
CID 153470186
sodium;1-phenylethylbenzene;sulfuric acid
CID 175416175
1-phenylethylbenzene;tungsten
CID 59887393
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonylbenzene;ethane;methanol
CID 123145310
calcium;benzenesulfonate;hydrate
CID 21150224
sodium;benzenesulfonate;hydrate
CID 23670746
benzenesulfonate;nickel(2+);hexahydrate
CID 56924537
benzenesulfonate;ethane
CID 91434520
benzene;tribromomethylsulfonylbenzene
CID 70302042

Frequently Asked Questions

What is the IUPAC name of lithium 1-(benzenesulfonyl)ethylbenzene?
The IUPAC name of lithium 1-(benzenesulfonyl)ethylbenzene (CID 11470743) is lithium 1-(benzenesulfonyl)ethylbenzene.
What is the SMILES notation for lithium 1-(benzenesulfonyl)ethylbenzene?
The canonical SMILES for lithium 1-(benzenesulfonyl)ethylbenzene is C[C-](c1ccccc1)S(=O)(=O)c1ccccc1.[Li+].
What is the InChIKey of lithium 1-(benzenesulfonyl)ethylbenzene?
The InChIKey is XUSPBMHSDKXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O2S.Li/c1-12(13-8-4-2-5-9-13)17(15,16)14-10-6-3-7-11-14;/h2-11H,1H3;/q-1;+1.
What are the key properties of lithium 1-(benzenesulfonyl)ethylbenzene?
lithium 1-(benzenesulfonyl)ethylbenzene has a molecular weight of 252.26 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-(benzenesulfonyl)ethylbenzene is sourced from PubChem (CID 11470743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).