2-(carboxyamino)ethanesulfonic acid

C3H7NO5S — CID 22476560

IUPAC2-(carboxyamino)ethanesulfonic acid
SMILESO=C(O)NCCS(=O)(=O)O
InChIInChI=1S/C3H7NO5S/c5-3(6)4-1-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H,7,8,9)
InChIKeyFUPKJQFINJHPEG-UHFFFAOYSA-N
MW169.16 g/mol
LogP-0.86
Rot. Bonds3

About 2-(carboxyamino)ethanesulfonic acid

2-(carboxyamino)ethanesulfonic acid (PubChem CID 22476560) has the molecular formula C3H7NO5S and a molecular weight of 169.16 g/mol. Its IUPAC name is 2-(carboxyamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(carboxyamino)ethanesulfonic acid
PubChem CID22476560
Molecular FormulaC3H7NO5S
Molecular Weight169.16 g/mol
Exact Mass169.00
IUPAC Name2-(carboxyamino)ethanesulfonic acid
SMILESO=C(O)NCCS(=O)(=O)O
InChIInChI=1S/C3H7NO5S/c5-3(6)4-1-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H,7,8,9)
InChIKeyFUPKJQFINJHPEG-UHFFFAOYSA-N
XLogP-0.86
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2-methylsulfonylethylcarbamic acid
CID 174924120
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
2-[(2-bromoacetyl)amino]ethanesulfonic acid
CID 19908000
2-tert-butylsulfonylethylcarbamic acid
CID 87536259
2-(carbamothioylamino)ethanesulfonic acid
CID 18341768
2-(dithiocarboxyamino)ethanesulfonic acid
CID 3037748
potassium N-(2-sulfoethyl)carbamodithioate
CID 158001071
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
5-(methylsulfamoyl)pentylcarbamic acid
CID 87271988
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
CID 59469730
2-[(2,2-diphenylacetyl)amino]ethanesulfonic acid
CID 7209593

Frequently Asked Questions

What is the IUPAC name of 2-(carboxyamino)ethanesulfonic acid?
The IUPAC name of 2-(carboxyamino)ethanesulfonic acid (CID 22476560) is 2-(carboxyamino)ethanesulfonic acid.
What is the SMILES notation for 2-(carboxyamino)ethanesulfonic acid?
The canonical SMILES for 2-(carboxyamino)ethanesulfonic acid is O=C(O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(carboxyamino)ethanesulfonic acid?
The InChIKey is FUPKJQFINJHPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5S/c5-3(6)4-1-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H,7,8,9).
What are the key properties of 2-(carboxyamino)ethanesulfonic acid?
2-(carboxyamino)ethanesulfonic acid has a molecular weight of 169.16 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxyamino)ethanesulfonic acid is sourced from PubChem (CID 22476560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).