ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate

C13H17NO6S2 — CID 25035168

IUPACethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO6S2/c1-2-20-13(15)10-3-5-12(6-4-10)22(18,19)14-11-7-8-21(16,17)9-11/h3-6,11,14H,2,7-9H2,1H3
InChIKeyZNPWUHBNVAPZPX-UHFFFAOYSA-N
MW347.41 g/mol
LogP0.33
Rot. Bonds5

About ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate

ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate (PubChem CID 25035168) has the molecular formula C13H17NO6S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
PubChem CID25035168
Molecular FormulaC13H17NO6S2
Molecular Weight347.41 g/mol
Exact Mass347.05
IUPAC Nameethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO6S2/c1-2-20-13(15)10-3-5-12(6-4-10)22(18,19)14-11-7-8-21(16,17)9-11/h3-6,11,14H,2,7-9H2,1H3
InChIKeyZNPWUHBNVAPZPX-UHFFFAOYSA-N
XLogP0.33
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 42902905
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
CID 52512736
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 43038591
ethyl 4-[(3-methylcyclopentyl)sulfamoyl]benzoate
CID 114545305
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
N-cyclopentyl-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 109059272
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 24680155
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide
CID 40796098
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
[2-(4-methylphenyl)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 55380270

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate (CID 25035168) is ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
The InChIKey is ZNPWUHBNVAPZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S2/c1-2-20-13(15)10-3-5-12(6-4-10)22(18,19)14-11-7-8-21(16,17)9-11/h3-6,11,14H,2,7-9H2,1H3.
What are the key properties of ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate has a molecular weight of 347.41 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25035168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).