lithium;carbanide;pentyl prop-2-ene-1-sulfonate

C9H19LiO3S — CID 174547804

IUPAClithium;carbanide;pentyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCCCCC.[CH3-].[Li+]
InChIInChI=1S/C8H16O3S.CH3.Li/c1-3-5-6-7-11-12(9,10)8-4-2;;/h4H,2-3,5-8H2,1H3;1H3;/q;-1;+1
InChIKeyBPWSKXQDQYMNQQ-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.84
Rot. Bonds7

About lithium;carbanide;pentyl prop-2-ene-1-sulfonate

lithium;carbanide;pentyl prop-2-ene-1-sulfonate (PubChem CID 174547804) has the molecular formula C9H19LiO3S and a molecular weight of 214.26 g/mol. Its IUPAC name is lithium;carbanide;pentyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namelithium;carbanide;pentyl prop-2-ene-1-sulfonate
PubChem CID174547804
Molecular FormulaC9H19LiO3S
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namelithium;carbanide;pentyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCCCCC.[CH3-].[Li+]
InChIInChI=1S/C8H16O3S.CH3.Li/c1-3-5-6-7-11-12(9,10)8-4-2;;/h4H,2-3,5-8H2,1H3;1H3;/q;-1;+1
InChIKeyBPWSKXQDQYMNQQ-UHFFFAOYSA-N
XLogP-0.84
TPSA43.37 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 ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

pentyl ethanesulfonate
CID 19609002
3-fluoropropyl prop-2-ene-1-sulfonate
CID 142698093
tridecyl tridecane-1-sulfonate
CID 123645713
octyl propane-1-sulfonate
CID 19702367
hexadecyl octane-1-sulfonate
CID 172859291
O'-amino octadecyl methanedisulfonate
CID 123961222
2-ethylhexyl prop-2-ene-1-sulfonate
CID 175550499
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
butyl pentane-1-sulfonate
CID 87956203
pentyl 2-hydroxyethanesulfonate
CID 87090117

Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;pentyl prop-2-ene-1-sulfonate?
The IUPAC name of lithium;carbanide;pentyl prop-2-ene-1-sulfonate (CID 174547804) is lithium;carbanide;pentyl prop-2-ene-1-sulfonate.
What is the SMILES notation for lithium;carbanide;pentyl prop-2-ene-1-sulfonate?
The canonical SMILES for lithium;carbanide;pentyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OCCCCC.[CH3-].[Li+].
What is the InChIKey of lithium;carbanide;pentyl prop-2-ene-1-sulfonate?
The InChIKey is BPWSKXQDQYMNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S.CH3.Li/c1-3-5-6-7-11-12(9,10)8-4-2;;/h4H,2-3,5-8H2,1H3;1H3;/q;-1;+1.
What are the key properties of lithium;carbanide;pentyl prop-2-ene-1-sulfonate?
lithium;carbanide;pentyl prop-2-ene-1-sulfonate has a molecular weight of 214.26 g/mol, XLogP of -0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;carbanide;pentyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 174547804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).