sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate

C13H19NNaO5S+ — CID 172682188

IUPACsodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate
SMILESC[N+](C)(C)CCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H19NO5S.Na/c1-14(2,3)9-4-10-19-13(15)11-5-7-12(8-6-11)20(16,17)18;/h5-8H,4,9-10H2,1-3H3;/q;+1
InChIKeyAOCBIBLCOYAZGR-UHFFFAOYSA-N
MW324.35 g/mol
LogP-2.15
Rot. Bonds6

About sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate

sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate (PubChem CID 172682188) has the molecular formula C13H19NNaO5S+ and a molecular weight of 324.35 g/mol. Its IUPAC name is sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate
PubChem CID172682188
Molecular FormulaC13H19NNaO5S+
Molecular Weight324.35 g/mol
Exact Mass324.09
IUPAC Namesodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate
SMILESC[N+](C)(C)CCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H19NO5S.Na/c1-14(2,3)9-4-10-19-13(15)11-5-7-12(8-6-11)20(16,17)18;/h5-8H,4,9-10H2,1-3H3;/q;+1
InChIKeyAOCBIBLCOYAZGR-UHFFFAOYSA-N
XLogP-2.15
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-sulfamoylbenzoate
CID 23274639
4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
CID 172711616
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide
CID 13037290
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
propyl 4-ethylsulfonylbenzoate
CID 142374823
2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
CID 166356566
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698769
sodium (4-propoxycarbonylphenyl) sulfate
CID 169445937
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate?
The IUPAC name of sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate (CID 172682188) is sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate?
The canonical SMILES for sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate is C[N+](C)(C)CCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate?
The InChIKey is AOCBIBLCOYAZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S.Na/c1-14(2,3)9-4-10-19-13(15)11-5-7-12(8-6-11)20(16,17)18;/h5-8H,4,9-10H2,1-3H3;/q;+1.
What are the key properties of sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate?
sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate has a molecular weight of 324.35 g/mol, XLogP of -2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate is sourced from PubChem (CID 172682188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).