benzenesulfonate;triethyl(methyl)azanium

C13H23NO3S — CID 139909989

IUPACbenzenesulfonate;triethyl(methyl)azanium
SMILESCC[N+](C)(CC)CC.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C7H18N.C6H6O3S/c1-5-8(4,6-2)7-3;7-10(8,9)6-4-2-1-3-5-6/h5-7H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyPDQHJNSJXAZBLQ-UHFFFAOYSA-M
MW273.40 g/mol
LogP2.08
Rot. Bonds4

About benzenesulfonate;triethyl(methyl)azanium

benzenesulfonate;triethyl(methyl)azanium (PubChem CID 139909989) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is benzenesulfonate;triethyl(methyl)azanium.

Molecular Properties

Compound Namebenzenesulfonate;triethyl(methyl)azanium
PubChem CID139909989
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Namebenzenesulfonate;triethyl(methyl)azanium
SMILESCC[N+](C)(CC)CC.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C7H18N.C6H6O3S/c1-5-8(4,6-2)7-3;7-10(8,9)6-4-2-1-3-5-6/h5-7H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyPDQHJNSJXAZBLQ-UHFFFAOYSA-M
XLogP2.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;triethyl(methyl)azanium?
The IUPAC name of benzenesulfonate;triethyl(methyl)azanium (CID 139909989) is benzenesulfonate;triethyl(methyl)azanium.
What is the SMILES notation for benzenesulfonate;triethyl(methyl)azanium?
The canonical SMILES for benzenesulfonate;triethyl(methyl)azanium is CC[N+](C)(CC)CC.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;triethyl(methyl)azanium?
The InChIKey is PDQHJNSJXAZBLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N.C6H6O3S/c1-5-8(4,6-2)7-3;7-10(8,9)6-4-2-1-3-5-6/h5-7H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;triethyl(methyl)azanium?
benzenesulfonate;triethyl(methyl)azanium has a molecular weight of 273.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;triethyl(methyl)azanium is sourced from PubChem (CID 139909989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).