quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate

C22H14ClNO4S — CID 1311920

IUPACquinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate
SMILESO=C(Oc1cccc2cccnc12)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClNO4S/c23-17-8-12-19(13-9-17)29(26,27)18-10-6-16(7-11-18)22(25)28-20-5-1-3-15-4-2-14-24-21(15)20/h1-14H
InChIKeyVEWUYVAEKVSIEP-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.94
Rot. Bonds4

About quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate

quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate (PubChem CID 1311920) has the molecular formula C22H14ClNO4S and a molecular weight of 423.88 g/mol. Its IUPAC name is quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate.

Molecular Properties

Compound Namequinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate
PubChem CID1311920
Molecular FormulaC22H14ClNO4S
Molecular Weight423.88 g/mol
Exact Mass423.03
IUPAC Namequinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate
SMILESO=C(Oc1cccc2cccnc12)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14ClNO4S/c23-17-8-12-19(13-9-17)29(26,27)18-10-6-16(7-11-18)22(25)28-20-5-1-3-15-4-2-14-24-21(15)20/h1-14H
InChIKeyVEWUYVAEKVSIEP-UHFFFAOYSA-N
XLogP4.94
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate?
The IUPAC name of quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate (CID 1311920) is quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate.
What is the SMILES notation for quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate?
The canonical SMILES for quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate is O=C(Oc1cccc2cccnc12)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate?
The InChIKey is VEWUYVAEKVSIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO4S/c23-17-8-12-19(13-9-17)29(26,27)18-10-6-16(7-11-18)22(25)28-20-5-1-3-15-4-2-14-24-21(15)20/h1-14H.
What are the key properties of quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate?
quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate has a molecular weight of 423.88 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 4-(4-chlorophenyl)sulfonylbenzoate is sourced from PubChem (CID 1311920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).