(4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate

C21H22O5S — CID 162398283

IUPAC(4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate
SMILESCOc1ccc(OC(=O)CC23CC(S(=O)(=O)c4ccc(C)cc4)(C2)C3)cc1
InChIInChI=1S/C21H22O5S/c1-15-3-9-18(10-4-15)27(23,24)21-12-20(13-21,14-21)11-19(22)26-17-7-5-16(25-2)6-8-17/h3-10H,11-14H2,1-2H3
InChIKeyREBMCXJNGBOJFK-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.70
Rot. Bonds6

About (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate

(4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate (PubChem CID 162398283) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate
PubChem CID162398283
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Name(4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate
SMILESCOc1ccc(OC(=O)CC23CC(S(=O)(=O)c4ccc(C)cc4)(C2)C3)cc1
InChIInChI=1S/C21H22O5S/c1-15-3-9-18(10-4-15)27(23,24)21-12-20(13-21,14-21)11-19(22)26-17-7-5-16(25-2)6-8-17/h3-10H,11-14H2,1-2H3
InChIKeyREBMCXJNGBOJFK-UHFFFAOYSA-N
XLogP3.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chlorophenyl)-2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]ethanone
CID 162400313
bis(4-methoxyphenyl) propanedioate
CID 12000137
bis(4-methylphenyl) butanedioate
CID 14740597
(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817
(4-methylphenyl) 2-methoxyacetate
CID 142940402
(4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 110670619
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)sulfonylethanone
CID 135020171
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
bis(4-methylphenyl) hexanedioate
CID 521615
1-(113C)methoxy-4-methylbenzene
CID 166176950
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate?
The IUPAC name of (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate (CID 162398283) is (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate.
What is the SMILES notation for (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate?
The canonical SMILES for (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate is COc1ccc(OC(=O)CC23CC(S(=O)(=O)c4ccc(C)cc4)(C2)C3)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate?
The InChIKey is REBMCXJNGBOJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5S/c1-15-3-9-18(10-4-15)27(23,24)21-12-20(13-21,14-21)11-19(22)26-17-7-5-16(25-2)6-8-17/h3-10H,11-14H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate?
(4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate has a molecular weight of 386.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-[3-(4-methylphenyl)sulfonyl-1-bicyclo[1.1.1]pentanyl]acetate is sourced from PubChem (CID 162398283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).