benzyl 2-amino-2-oxoethanesulfonate

C9H11NO4S — CID 91486530

IUPACbenzyl 2-amino-2-oxoethanesulfonate
SMILESNC(=O)CS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C9H11NO4S/c10-9(11)7-15(12,13)14-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
InChIKeyKNBYJFPBHABLJU-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.02
Rot. Bonds5

About benzyl 2-amino-2-oxoethanesulfonate

benzyl 2-amino-2-oxoethanesulfonate (PubChem CID 91486530) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is benzyl 2-amino-2-oxoethanesulfonate.

Molecular Properties

Compound Namebenzyl 2-amino-2-oxoethanesulfonate
PubChem CID91486530
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namebenzyl 2-amino-2-oxoethanesulfonate
SMILESNC(=O)CS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C9H11NO4S/c10-9(11)7-15(12,13)14-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
InChIKeyKNBYJFPBHABLJU-UHFFFAOYSA-N
XLogP0.02
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenylmethoxysulfonylmethanesulfonic acid
CID 86632337
sodium benzyl phenylmethanesulfonate
CID 22169271
benzyl hydrogen sulfate
CID 20818
benzyl carbamate;heptahydrochloride
CID 141351835
CID 174906307
CID 174906307
benzyl hydroxy sulfate
CID 174960485
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
fluoro-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 141038856
benzyl acetate;carbamic acid
CID 159542161
benzyl methanesulfonate;formaldehyde
CID 175233269
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-2-oxoethanesulfonate?
The IUPAC name of benzyl 2-amino-2-oxoethanesulfonate (CID 91486530) is benzyl 2-amino-2-oxoethanesulfonate.
What is the SMILES notation for benzyl 2-amino-2-oxoethanesulfonate?
The canonical SMILES for benzyl 2-amino-2-oxoethanesulfonate is NC(=O)CS(=O)(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-2-oxoethanesulfonate?
The InChIKey is KNBYJFPBHABLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c10-9(11)7-15(12,13)14-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11).
What are the key properties of benzyl 2-amino-2-oxoethanesulfonate?
benzyl 2-amino-2-oxoethanesulfonate has a molecular weight of 229.26 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-2-oxoethanesulfonate is sourced from PubChem (CID 91486530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).