lithium 2,4,6-tri(propan-2-yl)benzenesulfonate

C15H23LiO3S — CID 155386874

IUPAClithium 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.[Li+]
InChIInChI=1S/C15H24O3S.Li/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;/h7-11H,1-6H3,(H,16,17,18);/q;+1/p-1
InChIKeyGLWVWWPYIMQPCC-UHFFFAOYSA-M
MW290.35 g/mol
LogP0.96
Rot. Bonds4

About lithium 2,4,6-tri(propan-2-yl)benzenesulfonate

lithium 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 155386874) has the molecular formula C15H23LiO3S and a molecular weight of 290.35 g/mol. Its IUPAC name is lithium 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namelithium 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID155386874
Molecular FormulaC15H23LiO3S
Molecular Weight290.35 g/mol
Exact Mass290.15
IUPAC Namelithium 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.[Li+]
InChIInChI=1S/C15H24O3S.Li/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;/h7-11H,1-6H3,(H,16,17,18);/q;+1/p-1
InChIKeyGLWVWWPYIMQPCC-UHFFFAOYSA-M
XLogP0.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

oxido-oxo-sulfanylidene-[2,4,6-tri(propan-2-yl)phenyl]-λ6-sulfane
CID 59594085
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
methylidene-[2,4,6-tri(propan-2-yl)phenyl]sulfonyliminoazanium
CID 159723459
2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium
CID 87611726
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140660554
2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine
CID 25198448
lithium 2,4,6-tri(propan-2-yl)benzenesulfinate
CID 23661810
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 87415617
2-[(E)-2-phenylethenyl]sulfonyl-1,3,5-tri(propan-2-yl)benzene
CID 5382407
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407313

Frequently Asked Questions

What is the IUPAC name of lithium 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of lithium 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 155386874) is lithium 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for lithium 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for lithium 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.[Li+].
What is the InChIKey of lithium 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is GLWVWWPYIMQPCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24O3S.Li/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;/h7-11H,1-6H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of lithium 2,4,6-tri(propan-2-yl)benzenesulfonate?
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 290.35 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 155386874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).