[4-(4-chlorophenyl)sulfonylphenyl] acetate

C14H11ClO4S — CID 540860

IUPAC[4-(4-chlorophenyl)sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClO4S/c1-10(16)19-12-4-8-14(9-5-12)20(17,18)13-6-2-11(15)3-7-13/h2-9H,1H3
InChIKeyGHVJTHRHDNVURK-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.10
Rot. Bonds3

About [4-(4-chlorophenyl)sulfonylphenyl] acetate

[4-(4-chlorophenyl)sulfonylphenyl] acetate (PubChem CID 540860) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylphenyl] acetate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylphenyl] acetate
PubChem CID540860
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name[4-(4-chlorophenyl)sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClO4S/c1-10(16)19-12-4-8-14(9-5-12)20(17,18)13-6-2-11(15)3-7-13/h2-9H,1H3
InChIKeyGHVJTHRHDNVURK-UHFFFAOYSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonylphenyl] acetate?
The IUPAC name of [4-(4-chlorophenyl)sulfonylphenyl] acetate (CID 540860) is [4-(4-chlorophenyl)sulfonylphenyl] acetate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylphenyl] acetate?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylphenyl] acetate is CC(=O)Oc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonylphenyl] acetate?
The InChIKey is GHVJTHRHDNVURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c1-10(16)19-12-4-8-14(9-5-12)20(17,18)13-6-2-11(15)3-7-13/h2-9H,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfonylphenyl] acetate?
[4-(4-chlorophenyl)sulfonylphenyl] acetate has a molecular weight of 310.76 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonylphenyl] acetate is sourced from PubChem (CID 540860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).