sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid

C11H17NaO5S — CID 173443474

IUPACsodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
SMILESCOc1ccc(OCCCCS(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C11H16O5S.Na.H/c1-15-10-4-6-11(7-5-10)16-8-2-3-9-17(12,13)14;;/h4-7H,2-3,8-9H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeyPGYZSJZHDWMMJQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP-1.14
Rot. Bonds7

About sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid

sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid (PubChem CID 173443474) has the molecular formula C11H17NaO5S and a molecular weight of 284.31 g/mol. Its IUPAC name is sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
PubChem CID173443474
Molecular FormulaC11H17NaO5S
Molecular Weight284.31 g/mol
Exact Mass284.07
IUPAC Namesodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
SMILESCOc1ccc(OCCCCS(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C11H16O5S.Na.H/c1-15-10-4-6-11(7-5-10)16-8-2-3-9-17(12,13)14;;/h4-7H,2-3,8-9H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeyPGYZSJZHDWMMJQ-UHFFFAOYSA-N
XLogP-1.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid
CID 173434374
10-phenoxydecane-1-sulfonic acid
CID 58984193
4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
CID 58914102
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
disodium;hydride;2-(4-hydroxyphenoxy)ethanesulfonic acid
CID 173430756
3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
CID 88727030
but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
CID 142364186
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10692193
2-(4-methoxyphenoxy)ethanesulfonyl chloride
CID 54594527
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid?
The IUPAC name of sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid (CID 173443474) is sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid is COc1ccc(OCCCCS(=O)(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid?
The InChIKey is PGYZSJZHDWMMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S.Na.H/c1-15-10-4-6-11(7-5-10)16-8-2-3-9-17(12,13)14;;/h4-7H,2-3,8-9H2,1H3,(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid?
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid has a molecular weight of 284.31 g/mol, XLogP of -1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 173443474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).