1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid

C12H11ClO8S — CID 54279544

IUPAC1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid
SMILESCC(=O)Oc1cc(Cl)c(C(C=O)S(=O)(=O)O)cc1OC(C)=O
InChIInChI=1S/C12H11ClO8S/c1-6(15)20-10-3-8(12(5-14)22(17,18)19)9(13)4-11(10)21-7(2)16/h3-5,12H,1-2H3,(H,17,18,19)
InChIKeyOQORSYUWWCSUDE-UHFFFAOYSA-N
MW350.73 g/mol
LogP1.32
Rot. Bonds5

About 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid

1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid (PubChem CID 54279544) has the molecular formula C12H11ClO8S and a molecular weight of 350.73 g/mol. Its IUPAC name is 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid
PubChem CID54279544
Molecular FormulaC12H11ClO8S
Molecular Weight350.73 g/mol
Exact Mass349.99
IUPAC Name1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid
SMILESCC(=O)Oc1cc(Cl)c(C(C=O)S(=O)(=O)O)cc1OC(C)=O
InChIInChI=1S/C12H11ClO8S/c1-6(15)20-10-3-8(12(5-14)22(17,18)19)9(13)4-11(10)21-7(2)16/h3-5,12H,1-2H3,(H,17,18,19)
InChIKeyOQORSYUWWCSUDE-UHFFFAOYSA-N
XLogP1.32
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid?
The IUPAC name of 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid (CID 54279544) is 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid.
What is the SMILES notation for 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid?
The canonical SMILES for 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid is CC(=O)Oc1cc(Cl)c(C(C=O)S(=O)(=O)O)cc1OC(C)=O.
What is the InChIKey of 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid?
The InChIKey is OQORSYUWWCSUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO8S/c1-6(15)20-10-3-8(12(5-14)22(17,18)19)9(13)4-11(10)21-7(2)16/h3-5,12H,1-2H3,(H,17,18,19).
What are the key properties of 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid?
1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid has a molecular weight of 350.73 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diacetyloxy-2-chlorophenyl)-2-oxoethanesulfonic acid is sourced from PubChem (CID 54279544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).