lithium 7-methyloctane-1-sulfonate

C9H19LiO3S — CID 122481716

IUPAClithium 7-methyloctane-1-sulfonate
SMILESCC(C)CCCCCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C9H20O3S.Li/c1-9(2)7-5-3-4-6-8-13(10,11)12;/h9H,3-8H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyWNYDBIAYEIHMMU-UHFFFAOYSA-M
MW214.26 g/mol
LogP-0.86
Rot. Bonds7

About lithium 7-methyloctane-1-sulfonate

lithium 7-methyloctane-1-sulfonate (PubChem CID 122481716) has the molecular formula C9H19LiO3S and a molecular weight of 214.26 g/mol. Its IUPAC name is lithium 7-methyloctane-1-sulfonate.

Molecular Properties

Compound Namelithium 7-methyloctane-1-sulfonate
PubChem CID122481716
Molecular FormulaC9H19LiO3S
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namelithium 7-methyloctane-1-sulfonate
SMILESCC(C)CCCCCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C9H20O3S.Li/c1-9(2)7-5-3-4-6-8-13(10,11)12;/h9H,3-8H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyWNYDBIAYEIHMMU-UHFFFAOYSA-M
XLogP-0.86
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 9-methyldecane-1-sulfonate
CID 122480845
lithium 3-methylbutane-1-sulfonate
CID 122481809
undecane-1,11-disulfonate
CID 23618255
bis(3-methylbutane-1-sulfonate);nickel(2+)
CID 18692785
16-methylheptadecane-1-sulfonic acid
CID 19380804
disodium;decane-1,10-disulfonate
CID 87519177
azanium 6,6-difluorohexane-1-sulfonate
CID 134207381
8,8-difluorooctane-1-sulfonate;dimethylazanium
CID 134207248
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
cesium hexane-1-sulfonate
CID 141317548
CID 21277428
CID 21277428

Frequently Asked Questions

What is the IUPAC name of lithium 7-methyloctane-1-sulfonate?
The IUPAC name of lithium 7-methyloctane-1-sulfonate (CID 122481716) is lithium 7-methyloctane-1-sulfonate.
What is the SMILES notation for lithium 7-methyloctane-1-sulfonate?
The canonical SMILES for lithium 7-methyloctane-1-sulfonate is CC(C)CCCCCCS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 7-methyloctane-1-sulfonate?
The InChIKey is WNYDBIAYEIHMMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O3S.Li/c1-9(2)7-5-3-4-6-8-13(10,11)12;/h9H,3-8H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of lithium 7-methyloctane-1-sulfonate?
lithium 7-methyloctane-1-sulfonate has a molecular weight of 214.26 g/mol, XLogP of -0.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 7-methyloctane-1-sulfonate is sourced from PubChem (CID 122481716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).