lithium octadecane-1-sulfinate

C18H37LiO2S — CID 23714371

IUPAClithium octadecane-1-sulfinate
SMILESCCCCCCCCCCCCCCCCCCS(=O)[O-].[Li+]
InChIInChI=1S/C18H38O2S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19)20;/h2-18H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyQPZGMSLQQTWRQU-UHFFFAOYSA-M
MW324.50 g/mol
LogP3.13
Rot. Bonds17

About lithium octadecane-1-sulfinate

lithium octadecane-1-sulfinate (PubChem CID 23714371) has the molecular formula C18H37LiO2S and a molecular weight of 324.50 g/mol. Its IUPAC name is lithium octadecane-1-sulfinate.

Molecular Properties

Compound Namelithium octadecane-1-sulfinate
PubChem CID23714371
Molecular FormulaC18H37LiO2S
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Namelithium octadecane-1-sulfinate
SMILESCCCCCCCCCCCCCCCCCCS(=O)[O-].[Li+]
InChIInChI=1S/C18H38O2S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19)20;/h2-18H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyQPZGMSLQQTWRQU-UHFFFAOYSA-M
XLogP3.13
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium nonane-1-sulfinate
CID 86740195
silver dodecane-1-sulfinate
CID 86740193
lithium;octane;sulfite
CID 122668940
3-dodecoxypropane-1-sulfinate
CID 57250750
bis(dodecane-1-sulfinate);dodecane-1-sulfonic acid;oxotitanium(2+);propan-2-ol
CID 87081362
1-heptadecylsulfinylheptadecane
CID 54059826
1-methylsulfinylicosane
CID 53482744
1-methylsulfinylpentadecane
CID 15553502
1-ethylsulfinylhexane
CID 18965294
hexyl-oxido-sulfanylidene-λ4-sulfane
CID 89333712
1-ethylsulfinyloctane
CID 54141160
pentadecane-1-sulfinic acid
CID 20739365

Frequently Asked Questions

What is the IUPAC name of lithium octadecane-1-sulfinate?
The IUPAC name of lithium octadecane-1-sulfinate (CID 23714371) is lithium octadecane-1-sulfinate.
What is the SMILES notation for lithium octadecane-1-sulfinate?
The canonical SMILES for lithium octadecane-1-sulfinate is CCCCCCCCCCCCCCCCCCS(=O)[O-].[Li+].
What is the InChIKey of lithium octadecane-1-sulfinate?
The InChIKey is QPZGMSLQQTWRQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38O2S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19)20;/h2-18H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of lithium octadecane-1-sulfinate?
lithium octadecane-1-sulfinate has a molecular weight of 324.50 g/mol, XLogP of 3.13, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium octadecane-1-sulfinate is sourced from PubChem (CID 23714371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).