lithium (4-dodecylphenyl) sulfite

C18H29LiO3S — CID 175083006

IUPAClithium (4-dodecylphenyl) sulfite
SMILESCCCCCCCCCCCCc1ccc(OS(=O)[O-])cc1.[Li+]
InChIInChI=1S/C18H30O3S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21-22(19)20;/h13-16H,2-12H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyZMKUSOZYPFUNKL-UHFFFAOYSA-M
MW332.43 g/mol
LogP2.33
Rot. Bonds13

About lithium (4-dodecylphenyl) sulfite

lithium (4-dodecylphenyl) sulfite (PubChem CID 175083006) has the molecular formula C18H29LiO3S and a molecular weight of 332.43 g/mol. Its IUPAC name is lithium (4-dodecylphenyl) sulfite.

Molecular Properties

Compound Namelithium (4-dodecylphenyl) sulfite
PubChem CID175083006
Molecular FormulaC18H29LiO3S
Molecular Weight332.43 g/mol
Exact Mass332.20
IUPAC Namelithium (4-dodecylphenyl) sulfite
SMILESCCCCCCCCCCCCc1ccc(OS(=O)[O-])cc1.[Li+]
InChIInChI=1S/C18H30O3S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21-22(19)20;/h13-16H,2-12H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyZMKUSOZYPFUNKL-UHFFFAOYSA-M
XLogP2.33
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-decylphenyl) sulfite
CID 57132497
(4-heptadecylphenyl) sulfite
CID 66608817
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
(6-tridecylnaphthalen-2-yl) sulfite
CID 174869132
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
(4-pentylphenyl) hydrogen sulfite
CID 57203177
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
sodium 4-octylbenzenesulfinate
CID 23714330
4-pentylbenzenesulfinate
CID 18761763
bis(4-pentylphenyl) sulfate
CID 69378529
sodium 4-pentylbenzenesulfinate
CID 23714332
(4-octylphenoxy)-oxophosphanium
CID 123939155

Frequently Asked Questions

What is the IUPAC name of lithium (4-dodecylphenyl) sulfite?
The IUPAC name of lithium (4-dodecylphenyl) sulfite (CID 175083006) is lithium (4-dodecylphenyl) sulfite.
What is the SMILES notation for lithium (4-dodecylphenyl) sulfite?
The canonical SMILES for lithium (4-dodecylphenyl) sulfite is CCCCCCCCCCCCc1ccc(OS(=O)[O-])cc1.[Li+].
What is the InChIKey of lithium (4-dodecylphenyl) sulfite?
The InChIKey is ZMKUSOZYPFUNKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.Li/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21-22(19)20;/h13-16H,2-12H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of lithium (4-dodecylphenyl) sulfite?
lithium (4-dodecylphenyl) sulfite has a molecular weight of 332.43 g/mol, XLogP of 2.33, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (4-dodecylphenyl) sulfite is sourced from PubChem (CID 175083006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).