benzamido ethanesulfonate

C9H11NO4S — CID 134265286

IUPACbenzamido ethanesulfonate
SMILESCCS(=O)(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C9H11NO4S/c1-2-15(12,13)14-10-9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
InChIKeyGFUPURWINYQPLW-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.70
Rot. Bonds4

About benzamido ethanesulfonate

benzamido ethanesulfonate (PubChem CID 134265286) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is benzamido ethanesulfonate.

Molecular Properties

Compound Namebenzamido ethanesulfonate
PubChem CID134265286
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namebenzamido ethanesulfonate
SMILESCCS(=O)(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C9H11NO4S/c1-2-15(12,13)14-10-9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
InChIKeyGFUPURWINYQPLW-UHFFFAOYSA-N
XLogP0.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzamido propane-1-sulfonate
CID 141165676
benzamido 2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 170532141
benzohydrazide;propane
CID 90709051
benzohydrazide;ethanol;hydrochloride
CID 70295048
N-(ethylsulfamoyl)benzamide
CID 154250118
N-ethylbenzamide
CID 160772566
benzamido acetate;ethane
CID 91379738
N-(trideuteriomethoxy)benzamide
CID 156666829
benzohydrazide;molybdenum
CID 162076561
N-ethylbenzamide;hydrochloride
CID 57444995
N-(methylsulfonylmethyl)benzamide
CID 66878080
N-(2-hydroxy-2-methylpropoxy)benzamide
CID 87971931

Frequently Asked Questions

What is the IUPAC name of benzamido ethanesulfonate?
The IUPAC name of benzamido ethanesulfonate (CID 134265286) is benzamido ethanesulfonate.
What is the SMILES notation for benzamido ethanesulfonate?
The canonical SMILES for benzamido ethanesulfonate is CCS(=O)(=O)ONC(=O)c1ccccc1.
What is the InChIKey of benzamido ethanesulfonate?
The InChIKey is GFUPURWINYQPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-2-15(12,13)14-10-9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11).
What are the key properties of benzamido ethanesulfonate?
benzamido ethanesulfonate has a molecular weight of 229.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamido ethanesulfonate is sourced from PubChem (CID 134265286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).