lithium hexane-1-sulfonate

C6H13LiO3S — CID 87141758

IUPAClithium hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H14O3S.Li/c1-2-3-4-5-6-10(7,8)9;/h2-6H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyIGGOGDSFZVMWJC-UHFFFAOYSA-M
MW172.17 g/mol
LogP-1.88
Rot. Bonds5

About lithium hexane-1-sulfonate

lithium hexane-1-sulfonate (PubChem CID 87141758) has the molecular formula C6H13LiO3S and a molecular weight of 172.17 g/mol. Its IUPAC name is lithium hexane-1-sulfonate.

Molecular Properties

Compound Namelithium hexane-1-sulfonate
PubChem CID87141758
Molecular FormulaC6H13LiO3S
Molecular Weight172.17 g/mol
Exact Mass172.07
IUPAC Namelithium hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H14O3S.Li/c1-2-3-4-5-6-10(7,8)9;/h2-6H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyIGGOGDSFZVMWJC-UHFFFAOYSA-M
XLogP-1.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 5-1.88
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

CID 21277428
CID 21277428
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726
potassium tridecane-1-sulfonate
CID 23711351
zinc bis(tetradecane-1-sulfonate)
CID 139716467
potassium undecane-1-sulfonate
CID 23711356
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744

Frequently Asked Questions

What is the IUPAC name of lithium hexane-1-sulfonate?
The IUPAC name of lithium hexane-1-sulfonate (CID 87141758) is lithium hexane-1-sulfonate.
What is the SMILES notation for lithium hexane-1-sulfonate?
The canonical SMILES for lithium hexane-1-sulfonate is CCCCCCS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium hexane-1-sulfonate?
The InChIKey is IGGOGDSFZVMWJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O3S.Li/c1-2-3-4-5-6-10(7,8)9;/h2-6H2,1H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of lithium hexane-1-sulfonate?
lithium hexane-1-sulfonate has a molecular weight of 172.17 g/mol, XLogP of -1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium hexane-1-sulfonate is sourced from PubChem (CID 87141758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).