lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid

C25H45LiO3S — CID 173455208

IUPAClithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1CC(C)C.[H-].[Li+]
InChIInChI=1S/C25H44O3S.Li.H/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-25(29(26,27)28)21-24(23)20-22(2)3;;/h18-19,21-22H,4-17,20H2,1-3H3,(H,26,27,28);;/q;+1;-1
InChIKeySLHWRGCYVKKYQU-UHFFFAOYSA-N
MW432.64 g/mol
LogP4.88
Rot. Bonds17

About lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid

lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid (PubChem CID 173455208) has the molecular formula C25H45LiO3S and a molecular weight of 432.64 g/mol. Its IUPAC name is lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid.

Molecular Properties

Compound Namelithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
PubChem CID173455208
Molecular FormulaC25H45LiO3S
Molecular Weight432.64 g/mol
Exact Mass432.32
IUPAC Namelithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1CC(C)C.[H-].[Li+]
InChIInChI=1S/C25H44O3S.Li.H/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-25(29(26,27)28)21-24(23)20-22(2)3;;/h18-19,21-22H,4-17,20H2,1-3H3,(H,26,27,28);;/q;+1;-1
InChIKeySLHWRGCYVKKYQU-UHFFFAOYSA-N
XLogP4.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-sulfo-2-tridecylphenolate
CID 101301489
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696
4-tert-butyl-3-dodecylbenzenesulfonic acid
CID 168865049
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid
CID 178075808
8-decylnaphthalene-2-sulfonic acid
CID 101315066
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
5-hexylnaphthalene-2-sulfonic acid
CID 101315022

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid?
The IUPAC name of lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid (CID 173455208) is lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid.
What is the SMILES notation for lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid?
The canonical SMILES for lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid is CCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1CC(C)C.[H-].[Li+].
What is the InChIKey of lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid?
The InChIKey is SLHWRGCYVKKYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3S.Li.H/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-25(29(26,27)28)21-24(23)20-22(2)3;;/h18-19,21-22H,4-17,20H2,1-3H3,(H,26,27,28);;/q;+1;-1.
What are the key properties of lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid?
lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid has a molecular weight of 432.64 g/mol, XLogP of 4.88, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid is sourced from PubChem (CID 173455208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).