sodium;hydride;3-propylazulene-1-sulfonic acid

C13H15NaO3S — CID 173410136

IUPACsodium;hydride;3-propylazulene-1-sulfonic acid
SMILESCCCc1cc(S(=O)(=O)O)c2cccccc1-2.[H-].[Na+]
InChIInChI=1S/C13H14O3S.Na.H/c1-2-6-10-9-13(17(14,15)16)12-8-5-3-4-7-11(10)12;;/h3-5,7-9H,2,6H2,1H3,(H,14,15,16);;/q;+1;-1
InChIKeyGINBEIZYJRHAFE-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.11
Rot. Bonds3

About sodium;hydride;3-propylazulene-1-sulfonic acid

sodium;hydride;3-propylazulene-1-sulfonic acid (PubChem CID 173410136) has the molecular formula C13H15NaO3S and a molecular weight of 274.32 g/mol. Its IUPAC name is sodium;hydride;3-propylazulene-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;3-propylazulene-1-sulfonic acid
PubChem CID173410136
Molecular FormulaC13H15NaO3S
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Namesodium;hydride;3-propylazulene-1-sulfonic acid
SMILESCCCc1cc(S(=O)(=O)O)c2cccccc1-2.[H-].[Na+]
InChIInChI=1S/C13H14O3S.Na.H/c1-2-6-10-9-13(17(14,15)16)12-8-5-3-4-7-11(10)12;;/h3-5,7-9H,2,6H2,1H3,(H,14,15,16);;/q;+1;-1
InChIKeyGINBEIZYJRHAFE-UHFFFAOYSA-N
XLogP0.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexylazulene-1-sulfonic acid
CID 102439861
sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid
CID 173409983
sodium;hydride;4-propylnaphthalene-2-sulfonic acid
CID 173430311
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
2-bromo-1-(3-propylazulen-1-yl)ethanone
CID 10902381
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
5,8-dipropylnaphthalene-1-sulfonic acid
CID 101322469
3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
sodium 2-decylbenzenesulfonic acid
CID 23072893
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
CID 142727983

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-propylazulene-1-sulfonic acid?
The IUPAC name of sodium;hydride;3-propylazulene-1-sulfonic acid (CID 173410136) is sodium;hydride;3-propylazulene-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;3-propylazulene-1-sulfonic acid?
The canonical SMILES for sodium;hydride;3-propylazulene-1-sulfonic acid is CCCc1cc(S(=O)(=O)O)c2cccccc1-2.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-propylazulene-1-sulfonic acid?
The InChIKey is GINBEIZYJRHAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S.Na.H/c1-2-6-10-9-13(17(14,15)16)12-8-5-3-4-7-11(10)12;;/h3-5,7-9H,2,6H2,1H3,(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;hydride;3-propylazulene-1-sulfonic acid?
sodium;hydride;3-propylazulene-1-sulfonic acid has a molecular weight of 274.32 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-propylazulene-1-sulfonic acid is sourced from PubChem (CID 173410136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).