(4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate

C20H23ClO4S — CID 16550533

IUPAC(4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO4S/c1-14-13-15(20(2,3)4)5-10-18(14)25-19(22)11-12-26(23,24)17-8-6-16(21)7-9-17/h5-10,13H,11-12H2,1-4H3
InChIKeyWJBDJOJUOODOSQ-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.72
Rot. Bonds5

About (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate

(4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 16550533) has the molecular formula C20H23ClO4S and a molecular weight of 394.92 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID16550533
Molecular FormulaC20H23ClO4S
Molecular Weight394.92 g/mol
Exact Mass394.10
IUPAC Name(4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClO4S/c1-14-13-15(20(2,3)4)5-10-18(14)25-19(22)11-12-26(23,24)17-8-6-16(21)7-9-17/h5-10,13H,11-12H2,1-4H3
InChIKeyWJBDJOJUOODOSQ-UHFFFAOYSA-N
XLogP4.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
CID 9097345
(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
CID 55332110
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate
CID 11335965
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2355618
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874156
2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid
CID 67908028
3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)propanamide
CID 46797612
(4-tert-butyl-2-methylphenyl) 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 24657081
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 126190062
methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate
CID 9491362
[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate (CID 16550533) is (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate is Cc1cc(C(C)(C)C)ccc1OC(=O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is WJBDJOJUOODOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO4S/c1-14-13-15(20(2,3)4)5-10-18(14)25-19(22)11-12-26(23,24)17-8-6-16(21)7-9-17/h5-10,13H,11-12H2,1-4H3.
What are the key properties of (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate?
(4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 394.92 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 16550533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).