2-acetyloxycarbonylbenzenesulfonic acid

C9H8O6S — CID 174574667

IUPAC2-acetyloxycarbonylbenzenesulfonic acid
SMILESCC(=O)OC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H8O6S/c1-6(10)15-9(11)7-4-2-3-5-8(7)16(12,13)14/h2-5H,1H3,(H,12,13,14)
InChIKeyQMEBLRVOMBIMDO-UHFFFAOYSA-N
MW244.22 g/mol
LogP0.64
Rot. Bonds2

About 2-acetyloxycarbonylbenzenesulfonic acid

2-acetyloxycarbonylbenzenesulfonic acid (PubChem CID 174574667) has the molecular formula C9H8O6S and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-acetyloxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-acetyloxycarbonylbenzenesulfonic acid
PubChem CID174574667
Molecular FormulaC9H8O6S
Molecular Weight244.22 g/mol
Exact Mass244.00
IUPAC Name2-acetyloxycarbonylbenzenesulfonic acid
SMILESCC(=O)OC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H8O6S/c1-6(10)15-9(11)7-4-2-3-5-8(7)16(12,13)14/h2-5H,1H3,(H,12,13,14)
InChIKeyQMEBLRVOMBIMDO-UHFFFAOYSA-N
XLogP0.64
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
magnesium bis(2-sulfobenzoate)
CID 141193251
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
CID 143862976
2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid
CID 87430365
3-acetyl-2-methylbenzenesulfonic acid
CID 23042311
benzoic acid;2-sulfobenzoic acid
CID 88764691
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734
2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid
CID 88855082
CID 162261871
CID 162261871

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxycarbonylbenzenesulfonic acid?
The IUPAC name of 2-acetyloxycarbonylbenzenesulfonic acid (CID 174574667) is 2-acetyloxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 2-acetyloxycarbonylbenzenesulfonic acid?
The canonical SMILES for 2-acetyloxycarbonylbenzenesulfonic acid is CC(=O)OC(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-acetyloxycarbonylbenzenesulfonic acid?
The InChIKey is QMEBLRVOMBIMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6S/c1-6(10)15-9(11)7-4-2-3-5-8(7)16(12,13)14/h2-5H,1H3,(H,12,13,14).
What are the key properties of 2-acetyloxycarbonylbenzenesulfonic acid?
2-acetyloxycarbonylbenzenesulfonic acid has a molecular weight of 244.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 174574667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).