[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate

C22H19ClO5S — CID 139644161

IUPAC[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate
SMILESCC(C)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C22H19ClO5S/c1-15(2)27-18-7-11-20(12-8-18)29(25,26)21-13-9-19(10-14-21)28-22(24)16-3-5-17(23)6-4-16/h3-15H,1-2H3
InChIKeySCKSGJUFJBSCGM-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.18
Rot. Bonds6

About [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate

[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate (PubChem CID 139644161) has the molecular formula C22H19ClO5S and a molecular weight of 430.91 g/mol. Its IUPAC name is [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate
PubChem CID139644161
Molecular FormulaC22H19ClO5S
Molecular Weight430.91 g/mol
Exact Mass430.06
IUPAC Name[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate
SMILESCC(C)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C22H19ClO5S/c1-15(2)27-18-7-11-20(12-8-18)29(25,26)21-13-9-19(10-14-21)28-22(24)16-3-5-17(23)6-4-16/h3-15H,1-2H3
InChIKeySCKSGJUFJBSCGM-UHFFFAOYSA-N
XLogP5.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
2,6-dichloro-4-(4-propan-2-yloxyphenyl)sulfonylphenol
CID 86035044
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(4-propan-2-yloxycarbonylphenyl) 3,5-dichlorobenzoate
CID 17160934
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966

Frequently Asked Questions

What is the IUPAC name of [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate?
The IUPAC name of [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate (CID 139644161) is [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate is CC(C)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate?
The InChIKey is SCKSGJUFJBSCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO5S/c1-15(2)27-18-7-11-20(12-8-18)29(25,26)21-13-9-19(10-14-21)28-22(24)16-3-5-17(23)6-4-16/h3-15H,1-2H3.
What are the key properties of [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate?
[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate has a molecular weight of 430.91 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate is sourced from PubChem (CID 139644161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).