benzenesulfonate;ethyl(trimethyl)azanium

C11H19NO3S — CID 21449652

IUPACbenzenesulfonate;ethyl(trimethyl)azanium
SMILESCC[N+](C)(C)C.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C5H14N/c7-10(8,9)6-4-2-1-3-5-6;1-5-6(2,3)4/h1-5H,(H,7,8,9);5H2,1-4H3/q;+1/p-1
InChIKeyBXDLXGVNQADYGO-UHFFFAOYSA-M
MW245.34 g/mol
LogP1.30
Rot. Bonds2

About benzenesulfonate;ethyl(trimethyl)azanium

benzenesulfonate;ethyl(trimethyl)azanium (PubChem CID 21449652) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is benzenesulfonate;ethyl(trimethyl)azanium.

Molecular Properties

Compound Namebenzenesulfonate;ethyl(trimethyl)azanium
PubChem CID21449652
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Namebenzenesulfonate;ethyl(trimethyl)azanium
SMILESCC[N+](C)(C)C.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C5H14N/c7-10(8,9)6-4-2-1-3-5-6;1-5-6(2,3)4/h1-5H,(H,7,8,9);5H2,1-4H3/q;+1/p-1
InChIKeyBXDLXGVNQADYGO-UHFFFAOYSA-M
XLogP1.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.30
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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Related Compounds

benzenesulfonate;triethyl(methyl)azanium
CID 139909989
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;ethane
CID 91434520
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243
aluminum;benzene;benzenesulfonate
CID 174875104
sodium;benzenesulfonate;dodecane
CID 23720024
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
calcium;benzenesulfonate;hydrate
CID 21150224
sodium;benzenesulfonate;hydrate
CID 23670746
benzenesulfonate;nickel(2+);hexahydrate
CID 56924537
benzenesulfonate;dimethyl(phenyl)sulfanium
CID 87671613

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;ethyl(trimethyl)azanium?
The IUPAC name of benzenesulfonate;ethyl(trimethyl)azanium (CID 21449652) is benzenesulfonate;ethyl(trimethyl)azanium.
What is the SMILES notation for benzenesulfonate;ethyl(trimethyl)azanium?
The canonical SMILES for benzenesulfonate;ethyl(trimethyl)azanium is CC[N+](C)(C)C.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;ethyl(trimethyl)azanium?
The InChIKey is BXDLXGVNQADYGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S.C5H14N/c7-10(8,9)6-4-2-1-3-5-6;1-5-6(2,3)4/h1-5H,(H,7,8,9);5H2,1-4H3/q;+1/p-1.
What are the key properties of benzenesulfonate;ethyl(trimethyl)azanium?
benzenesulfonate;ethyl(trimethyl)azanium has a molecular weight of 245.34 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;ethyl(trimethyl)azanium is sourced from PubChem (CID 21449652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).