2-[hydroxy(propan-2-yl)amino]ethanesulfonate

C5H12NO4S- — CID 58636265

IUPAC2-[hydroxy(propan-2-yl)amino]ethanesulfonate
SMILESCC(C)N(O)CCS(=O)(=O)[O-]
InChIInChI=1S/C5H13NO4S/c1-5(2)6(7)3-4-11(8,9)10/h5,7H,3-4H2,1-2H3,(H,8,9,10)/p-1
InChIKeyNNFJULQXSLPWKR-UHFFFAOYSA-M
MW182.22 g/mol
LogP-0.37
Rot. Bonds4

About 2-[hydroxy(propan-2-yl)amino]ethanesulfonate

2-[hydroxy(propan-2-yl)amino]ethanesulfonate (PubChem CID 58636265) has the molecular formula C5H12NO4S- and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-[hydroxy(propan-2-yl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[hydroxy(propan-2-yl)amino]ethanesulfonate
PubChem CID58636265
Molecular FormulaC5H12NO4S-
Molecular Weight182.22 g/mol
Exact Mass182.05
IUPAC Name2-[hydroxy(propan-2-yl)amino]ethanesulfonate
SMILESCC(C)N(O)CCS(=O)(=O)[O-]
InChIInChI=1S/C5H13NO4S/c1-5(2)6(7)3-4-11(8,9)10/h5,7H,3-4H2,1-2H3,(H,8,9,10)/p-1
InChIKeyNNFJULQXSLPWKR-UHFFFAOYSA-M
XLogP-0.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(dimethylamino)ethanesulfonate
CID 23516383
2-[carbonofluoridoyl(methyl)amino]ethanesulfonate
CID 140799657
sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate
CID 154734391
lithium 3-methylbutane-1-sulfonate
CID 122481809
N-(2-aminoethyl)-N-propan-2-ylhydroxylamine
CID 87369544
2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate
CID 86307784
dilithium;ethane-1,2-disulfonate
CID 87246309
bis(tetramethylphosphanium);sulfate
CID 87132356
2-[hydroxy(propan-2-yl)amino]ethanesulfinic acid
CID 23382885
bis(3-methylbutane-1-sulfonate);nickel(2+)
CID 18692785
sodium 3-[acetyl(hydroxy)amino]propane-1-sulfonate
CID 56677107
2-[hexanoyl(methyl)amino]ethanesulfonate
CID 2179685

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(propan-2-yl)amino]ethanesulfonate?
The IUPAC name of 2-[hydroxy(propan-2-yl)amino]ethanesulfonate (CID 58636265) is 2-[hydroxy(propan-2-yl)amino]ethanesulfonate.
What is the SMILES notation for 2-[hydroxy(propan-2-yl)amino]ethanesulfonate?
The canonical SMILES for 2-[hydroxy(propan-2-yl)amino]ethanesulfonate is CC(C)N(O)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[hydroxy(propan-2-yl)amino]ethanesulfonate?
The InChIKey is NNFJULQXSLPWKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO4S/c1-5(2)6(7)3-4-11(8,9)10/h5,7H,3-4H2,1-2H3,(H,8,9,10)/p-1.
What are the key properties of 2-[hydroxy(propan-2-yl)amino]ethanesulfonate?
2-[hydroxy(propan-2-yl)amino]ethanesulfonate has a molecular weight of 182.22 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(propan-2-yl)amino]ethanesulfonate is sourced from PubChem (CID 58636265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).