2-acetamido-2-hydroxyethanesulfonic acid

C4H9NO5S — CID 58995641

IUPAC2-acetamido-2-hydroxyethanesulfonic acid
SMILESCC(=O)NC(O)CS(=O)(=O)O
InChIInChI=1S/C4H9NO5S/c1-3(6)5-4(7)2-11(8,9)10/h4,7H,2H2,1H3,(H,5,6)(H,8,9,10)
InChIKeyDVDGHDDTWFYVCT-UHFFFAOYSA-N
MW183.18 g/mol
LogP-1.67
Rot. Bonds3

About 2-acetamido-2-hydroxyethanesulfonic acid

2-acetamido-2-hydroxyethanesulfonic acid (PubChem CID 58995641) has the molecular formula C4H9NO5S and a molecular weight of 183.18 g/mol. Its IUPAC name is 2-acetamido-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-acetamido-2-hydroxyethanesulfonic acid
PubChem CID58995641
Molecular FormulaC4H9NO5S
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC Name2-acetamido-2-hydroxyethanesulfonic acid
SMILESCC(=O)NC(O)CS(=O)(=O)O
InChIInChI=1S/C4H9NO5S/c1-3(6)5-4(7)2-11(8,9)10/h4,7H,2H2,1H3,(H,5,6)(H,8,9,10)
InChIKeyDVDGHDDTWFYVCT-UHFFFAOYSA-N
XLogP-1.67
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-acetamido-2-hydroxyethanesulfonic acid (CID 58995641) is 2-acetamido-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-acetamido-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-acetamido-2-hydroxyethanesulfonic acid is CC(=O)NC(O)CS(=O)(=O)O.
What is the InChIKey of 2-acetamido-2-hydroxyethanesulfonic acid?
The InChIKey is DVDGHDDTWFYVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO5S/c1-3(6)5-4(7)2-11(8,9)10/h4,7H,2H2,1H3,(H,5,6)(H,8,9,10).
What are the key properties of 2-acetamido-2-hydroxyethanesulfonic acid?
2-acetamido-2-hydroxyethanesulfonic acid has a molecular weight of 183.18 g/mol, XLogP of -1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 58995641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).