3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid

C11H10O7S — CID 90246272

IUPAC3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid
SMILESO=C(OC1CCOC1=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H10O7S/c12-10(18-9-4-5-17-11(9)13)7-2-1-3-8(6-7)19(14,15)16/h1-3,6,9H,4-5H2,(H,14,15,16)
InChIKeyMIZXNYFROUUECZ-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.41
Rot. Bonds3

About 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid

3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid (PubChem CID 90246272) has the molecular formula C11H10O7S and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid
PubChem CID90246272
Molecular FormulaC11H10O7S
Molecular Weight286.26 g/mol
Exact Mass286.01
IUPAC Name3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid
SMILESO=C(OC1CCOC1=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H10O7S/c12-10(18-9-4-5-17-11(9)13)7-2-1-3-8(6-7)19(14,15)16/h1-3,6,9H,4-5H2,(H,14,15,16)
InChIKeyMIZXNYFROUUECZ-UHFFFAOYSA-N
XLogP0.41
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate
CID 8763209
(2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4794362
[(3R)-2-oxooxolan-3-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509169
(2-oxooxolan-3-yl) 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 3903758
[(3R)-2-oxooxolan-3-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 2463256
[(3S)-2-oxooxolan-3-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 8819135
[(3S)-2-oxooxolan-3-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 7891737
[(3S)-2-oxooxolan-3-yl] 4-chlorobenzoate
CID 2380151
[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2120682
methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate
CID 47066852
[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502939
(2-oxooxolan-3-yl) 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 45099987

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid (CID 90246272) is 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid is O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid?
The InChIKey is MIZXNYFROUUECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7S/c12-10(18-9-4-5-17-11(9)13)7-2-1-3-8(6-7)19(14,15)16/h1-3,6,9H,4-5H2,(H,14,15,16).
What are the key properties of 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid?
3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid has a molecular weight of 286.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 90246272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).