1-ethoxycarbonyl-2-(sulfinatoamino)benzene

C9H10NO4S- — CID 174398952

IUPAC1-ethoxycarbonyl-2-(sulfinatoamino)benzene
SMILESCCOC(=O)c1ccccc1NS(=O)[O-]
InChIInChI=1S/C9H11NO4S/c1-2-14-9(11)7-5-3-4-6-8(7)10-15(12)13/h3-6,10H,2H2,1H3,(H,12,13)/p-1
InChIKeyYSVIORKFGHTBGY-UHFFFAOYSA-M
MW228.25 g/mol
LogP1.07
Rot. Bonds4

About 1-ethoxycarbonyl-2-(sulfinatoamino)benzene

1-ethoxycarbonyl-2-(sulfinatoamino)benzene (PubChem CID 174398952) has the molecular formula C9H10NO4S- and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-ethoxycarbonyl-2-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-ethoxycarbonyl-2-(sulfinatoamino)benzene
PubChem CID174398952
Molecular FormulaC9H10NO4S-
Molecular Weight228.25 g/mol
Exact Mass228.03
IUPAC Name1-ethoxycarbonyl-2-(sulfinatoamino)benzene
SMILESCCOC(=O)c1ccccc1NS(=O)[O-]
InChIInChI=1S/C9H11NO4S/c1-2-14-9(11)7-5-3-4-6-8(7)10-15(12)13/h3-6,10H,2H2,1H3,(H,12,13)/p-1
InChIKeyYSVIORKFGHTBGY-UHFFFAOYSA-M
XLogP1.07
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethoxycarbonyl-2-(sulfinatoamino)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-(2-aminoanilino)benzoate
CID 131846844
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-[[2-oxo-2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 108500401
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108501953
ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate
CID 108501945

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-2-(sulfinatoamino)benzene?
The IUPAC name of 1-ethoxycarbonyl-2-(sulfinatoamino)benzene (CID 174398952) is 1-ethoxycarbonyl-2-(sulfinatoamino)benzene.
What is the SMILES notation for 1-ethoxycarbonyl-2-(sulfinatoamino)benzene?
The canonical SMILES for 1-ethoxycarbonyl-2-(sulfinatoamino)benzene is CCOC(=O)c1ccccc1NS(=O)[O-].
What is the InChIKey of 1-ethoxycarbonyl-2-(sulfinatoamino)benzene?
The InChIKey is YSVIORKFGHTBGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO4S/c1-2-14-9(11)7-5-3-4-6-8(7)10-15(12)13/h3-6,10H,2H2,1H3,(H,12,13)/p-1.
What are the key properties of 1-ethoxycarbonyl-2-(sulfinatoamino)benzene?
1-ethoxycarbonyl-2-(sulfinatoamino)benzene has a molecular weight of 228.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-2-(sulfinatoamino)benzene is sourced from PubChem (CID 174398952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).