4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid

C11H13NO6S2 — CID 2858778

IUPAC4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H13NO6S2/c13-11(14)8-1-3-10(4-2-8)20(17,18)12-9-5-6-19(15,16)7-9/h1-4,9,12H,5-7H2,(H,13,14)
InChIKeyPANIHRKSOILEGJ-UHFFFAOYSA-N
MW319.36 g/mol
LogP-0.15
Rot. Bonds4

About 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid

4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid (PubChem CID 2858778) has the molecular formula C11H13NO6S2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
PubChem CID2858778
Molecular FormulaC11H13NO6S2
Molecular Weight319.36 g/mol
Exact Mass319.02
IUPAC Name4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H13NO6S2/c13-11(14)8-1-3-10(4-2-8)20(17,18)12-9-5-6-19(15,16)7-9/h1-4,9,12H,5-7H2,(H,13,14)
InChIKeyPANIHRKSOILEGJ-UHFFFAOYSA-N
XLogP-0.15
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
N-cyclopentyl-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 109059272
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 25035168
N-(benzhydrylideneamino)-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 43036891
(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 43038591
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 42954274
4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid
CID 110723028
4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide
CID 40796098
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 24680155
4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 26002695
4-[[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26003595

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid (CID 2858778) is 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is PANIHRKSOILEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S2/c13-11(14)8-1-3-10(4-2-8)20(17,18)12-9-5-6-19(15,16)7-9/h1-4,9,12H,5-7H2,(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid?
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2858778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).