4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate

C11H17NO4S — CID 11623048

IUPAC4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
SMILESC[N+](C)(C)CCOc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H17NO4S/c1-12(2,3)8-9-16-10-4-6-11(7-5-10)17(13,14)15/h4-7H,8-9H2,1-3H3
InChIKeyJKHBDHOPKUSPTJ-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.68
Rot. Bonds5

About 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate

4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate (PubChem CID 11623048) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate.

Molecular Properties

Compound Name4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
PubChem CID11623048
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
SMILESC[N+](C)(C)CCOc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H17NO4S/c1-12(2,3)8-9-16-10-4-6-11(7-5-10)17(13,14)15/h4-7H,8-9H2,1-3H3
InChIKeyJKHBDHOPKUSPTJ-UHFFFAOYSA-N
XLogP0.68
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
sodium 4-undecoxybenzenesulfonate
CID 139816425
2-(4-methoxyphenoxy)ethyl-trimethylazanium
CID 3026734
potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate
CID 59296872
4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
CID 20595015
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
CID 172719975
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040
sodium 4-(11-carboxyundecoxy)benzenesulfonate
CID 154729596
sodium 4-but-2-enoxybenzenesulfonate
CID 141464024
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium
CID 102058066

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate?
The IUPAC name of 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate (CID 11623048) is 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate.
What is the SMILES notation for 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate?
The canonical SMILES for 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate is C[N+](C)(C)CCOc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate?
The InChIKey is JKHBDHOPKUSPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-12(2,3)8-9-16-10-4-6-11(7-5-10)17(13,14)15/h4-7H,8-9H2,1-3H3.
What are the key properties of 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate?
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate has a molecular weight of 259.33 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate is sourced from PubChem (CID 11623048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).