hydron;2-(trimethylazaniumyl)ethanesulfonate

C5H14NO3S+ — CID 100921432

IUPAChydron;2-(trimethylazaniumyl)ethanesulfonate
SMILESC[N+](C)(C)CCS(=O)(=O)[O-].[H+]
InChIInChI=1S/C5H13NO3S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3/p+1
InChIKeyBXYUEGANNHFECO-UHFFFAOYSA-O
MW168.24 g/mol
LogP-0.65
Rot. Bonds3

About hydron;2-(trimethylazaniumyl)ethanesulfonate

hydron;2-(trimethylazaniumyl)ethanesulfonate (PubChem CID 100921432) has the molecular formula C5H14NO3S+ and a molecular weight of 168.24 g/mol. Its IUPAC name is hydron;2-(trimethylazaniumyl)ethanesulfonate.

Molecular Properties

Compound Namehydron;2-(trimethylazaniumyl)ethanesulfonate
PubChem CID100921432
Molecular FormulaC5H14NO3S+
Molecular Weight168.24 g/mol
Exact Mass168.07
IUPAC Namehydron;2-(trimethylazaniumyl)ethanesulfonate
SMILESC[N+](C)(C)CCS(=O)(=O)[O-].[H+]
InChIInChI=1S/C5H13NO3S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3/p+1
InChIKeyBXYUEGANNHFECO-UHFFFAOYSA-O
XLogP-0.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.65
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 hydron;2-(trimethylazaniumyl)ethanesulfonate?
The IUPAC name of hydron;2-(trimethylazaniumyl)ethanesulfonate (CID 100921432) is hydron;2-(trimethylazaniumyl)ethanesulfonate.
What is the SMILES notation for hydron;2-(trimethylazaniumyl)ethanesulfonate?
The canonical SMILES for hydron;2-(trimethylazaniumyl)ethanesulfonate is C[N+](C)(C)CCS(=O)(=O)[O-].[H+].
What is the InChIKey of hydron;2-(trimethylazaniumyl)ethanesulfonate?
The InChIKey is BXYUEGANNHFECO-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13NO3S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3/p+1.
What are the key properties of hydron;2-(trimethylazaniumyl)ethanesulfonate?
hydron;2-(trimethylazaniumyl)ethanesulfonate has a molecular weight of 168.24 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;2-(trimethylazaniumyl)ethanesulfonate is sourced from PubChem (CID 100921432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).