2-(tert-butylamino)ethanesulfonate

C6H14NO3S- — CID 58003859

IUPAC2-(tert-butylamino)ethanesulfonate
SMILESCC(C)(C)NCCS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-6(2,3)7-4-5-11(8,9)10/h7H,4-5H2,1-3H3,(H,8,9,10)/p-1
InChIKeyPGYSZIVTMWVKPT-UHFFFAOYSA-M
MW180.25 g/mol
LogP-0.08
Rot. Bonds3

About 2-(tert-butylamino)ethanesulfonate

2-(tert-butylamino)ethanesulfonate (PubChem CID 58003859) has the molecular formula C6H14NO3S- and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(tert-butylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(tert-butylamino)ethanesulfonate
PubChem CID58003859
Molecular FormulaC6H14NO3S-
Molecular Weight180.25 g/mol
Exact Mass180.07
IUPAC Name2-(tert-butylamino)ethanesulfonate
SMILESCC(C)(C)NCCS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-6(2,3)7-4-5-11(8,9)10/h7H,4-5H2,1-3H3,(H,8,9,10)/p-1
InChIKeyPGYSZIVTMWVKPT-UHFFFAOYSA-M
XLogP-0.08
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)ethanesulfonate?
The IUPAC name of 2-(tert-butylamino)ethanesulfonate (CID 58003859) is 2-(tert-butylamino)ethanesulfonate.
What is the SMILES notation for 2-(tert-butylamino)ethanesulfonate?
The canonical SMILES for 2-(tert-butylamino)ethanesulfonate is CC(C)(C)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-(tert-butylamino)ethanesulfonate?
The InChIKey is PGYSZIVTMWVKPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO3S/c1-6(2,3)7-4-5-11(8,9)10/h7H,4-5H2,1-3H3,(H,8,9,10)/p-1.
What are the key properties of 2-(tert-butylamino)ethanesulfonate?
2-(tert-butylamino)ethanesulfonate has a molecular weight of 180.25 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethanesulfonate is sourced from PubChem (CID 58003859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).