2-(methylsulfonyloxyamino)acetic acid

C3H7NO5S — CID 58846757

IUPAC2-(methylsulfonyloxyamino)acetic acid
SMILESCS(=O)(=O)ONCC(=O)O
InChIInChI=1S/C3H7NO5S/c1-10(7,8)9-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
InChIKeyCCKSWHISJOSSNN-UHFFFAOYSA-N
MW169.16 g/mol
LogP-1.45
Rot. Bonds4

About 2-(methylsulfonyloxyamino)acetic acid

2-(methylsulfonyloxyamino)acetic acid (PubChem CID 58846757) has the molecular formula C3H7NO5S and a molecular weight of 169.16 g/mol. Its IUPAC name is 2-(methylsulfonyloxyamino)acetic acid.

Molecular Properties

Compound Name2-(methylsulfonyloxyamino)acetic acid
PubChem CID58846757
Molecular FormulaC3H7NO5S
Molecular Weight169.16 g/mol
Exact Mass169.00
IUPAC Name2-(methylsulfonyloxyamino)acetic acid
SMILESCS(=O)(=O)ONCC(=O)O
InChIInChI=1S/C3H7NO5S/c1-10(7,8)9-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
InChIKeyCCKSWHISJOSSNN-UHFFFAOYSA-N
XLogP-1.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonyloxyamino)acetic acid?
The IUPAC name of 2-(methylsulfonyloxyamino)acetic acid (CID 58846757) is 2-(methylsulfonyloxyamino)acetic acid.
What is the SMILES notation for 2-(methylsulfonyloxyamino)acetic acid?
The canonical SMILES for 2-(methylsulfonyloxyamino)acetic acid is CS(=O)(=O)ONCC(=O)O.
What is the InChIKey of 2-(methylsulfonyloxyamino)acetic acid?
The InChIKey is CCKSWHISJOSSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5S/c1-10(7,8)9-4-2-3(5)6/h4H,2H2,1H3,(H,5,6).
What are the key properties of 2-(methylsulfonyloxyamino)acetic acid?
2-(methylsulfonyloxyamino)acetic acid has a molecular weight of 169.16 g/mol, XLogP of -1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonyloxyamino)acetic acid is sourced from PubChem (CID 58846757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).