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

C15H23LiO2S — CID 23661810

IUPAClithium 2,4,6-tri(propan-2-yl)benzenesulfinate
SMILESCC(C)c1cc(C(C)C)c(S(=O)[O-])c(C(C)C)c1.[Li+]
InChIInChI=1S/C15H24O2S.Li/c1-9(2)12-7-13(10(3)4)15(18(16)17)14(8-12)11(5)6;/h7-11H,1-6H3,(H,16,17);/q;+1/p-1
InChIKeyNVBMGOHJUIFNAH-UHFFFAOYSA-M
MW274.35 g/mol
LogP1.30
Rot. Bonds4

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

lithium 2,4,6-tri(propan-2-yl)benzenesulfinate (PubChem CID 23661810) has the molecular formula C15H23LiO2S and a molecular weight of 274.35 g/mol. Its IUPAC name is lithium 2,4,6-tri(propan-2-yl)benzenesulfinate.

Molecular Properties

Compound Namelithium 2,4,6-tri(propan-2-yl)benzenesulfinate
PubChem CID23661810
Molecular FormulaC15H23LiO2S
Molecular Weight274.35 g/mol
Exact Mass274.16
IUPAC Namelithium 2,4,6-tri(propan-2-yl)benzenesulfinate
SMILESCC(C)c1cc(C(C)C)c(S(=O)[O-])c(C(C)C)c1.[Li+]
InChIInChI=1S/C15H24O2S.Li/c1-9(2)12-7-13(10(3)4)15(18(16)17)14(8-12)11(5)6;/h7-11H,1-6H3,(H,16,17);/q;+1/p-1
InChIKeyNVBMGOHJUIFNAH-UHFFFAOYSA-M
XLogP1.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2,4,6-tri(propan-2-yl)benzenesulfinate?
The IUPAC name of lithium 2,4,6-tri(propan-2-yl)benzenesulfinate (CID 23661810) is lithium 2,4,6-tri(propan-2-yl)benzenesulfinate.
What is the SMILES notation for lithium 2,4,6-tri(propan-2-yl)benzenesulfinate?
The canonical SMILES for lithium 2,4,6-tri(propan-2-yl)benzenesulfinate is CC(C)c1cc(C(C)C)c(S(=O)[O-])c(C(C)C)c1.[Li+].
What is the InChIKey of lithium 2,4,6-tri(propan-2-yl)benzenesulfinate?
The InChIKey is NVBMGOHJUIFNAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24O2S.Li/c1-9(2)12-7-13(10(3)4)15(18(16)17)14(8-12)11(5)6;/h7-11H,1-6H3,(H,16,17);/q;+1/p-1.
What are the key properties of lithium 2,4,6-tri(propan-2-yl)benzenesulfinate?
lithium 2,4,6-tri(propan-2-yl)benzenesulfinate has a molecular weight of 274.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,4,6-tri(propan-2-yl)benzenesulfinate is sourced from PubChem (CID 23661810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).