1-carbamoyloxyethanesulfonic acid

C3H7NO5S — CID 174745548

IUPAC1-carbamoyloxyethanesulfonic acid
SMILESCC(OC(N)=O)S(=O)(=O)O
InChIInChI=1S/C3H7NO5S/c1-2(9-3(4)5)10(6,7)8/h2H,1H3,(H2,4,5)(H,6,7,8)
InChIKeyJQTFOSHKTKNJQS-UHFFFAOYSA-N
MW169.16 g/mol
LogP-0.68
Rot. Bonds2

About 1-carbamoyloxyethanesulfonic acid

1-carbamoyloxyethanesulfonic acid (PubChem CID 174745548) has the molecular formula C3H7NO5S and a molecular weight of 169.16 g/mol. Its IUPAC name is 1-carbamoyloxyethanesulfonic acid.

Molecular Properties

Compound Name1-carbamoyloxyethanesulfonic acid
PubChem CID174745548
Molecular FormulaC3H7NO5S
Molecular Weight169.16 g/mol
Exact Mass169.00
IUPAC Name1-carbamoyloxyethanesulfonic acid
SMILESCC(OC(N)=O)S(=O)(=O)O
InChIInChI=1S/C3H7NO5S/c1-2(9-3(4)5)10(6,7)8/h2H,1H3,(H2,4,5)(H,6,7,8)
InChIKeyJQTFOSHKTKNJQS-UHFFFAOYSA-N
XLogP-0.68
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
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 1-carbamoyloxyethanesulfonic acid?
The IUPAC name of 1-carbamoyloxyethanesulfonic acid (CID 174745548) is 1-carbamoyloxyethanesulfonic acid.
What is the SMILES notation for 1-carbamoyloxyethanesulfonic acid?
The canonical SMILES for 1-carbamoyloxyethanesulfonic acid is CC(OC(N)=O)S(=O)(=O)O.
What is the InChIKey of 1-carbamoyloxyethanesulfonic acid?
The InChIKey is JQTFOSHKTKNJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5S/c1-2(9-3(4)5)10(6,7)8/h2H,1H3,(H2,4,5)(H,6,7,8).
What are the key properties of 1-carbamoyloxyethanesulfonic acid?
1-carbamoyloxyethanesulfonic acid has a molecular weight of 169.16 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyloxyethanesulfonic acid is sourced from PubChem (CID 174745548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).