[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate

C27H38O5S — CID 11408888

IUPAC[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)CC)c(C)c1
InChIInChI=1S/C27H38O5S/c1-9-27(10-2,22-13-15-24(20(5)17-22)32-33(29,30)11-3)21-12-14-23(19(4)16-21)31-18-25(28)26(6,7)8/h12-17H,9-11,18H2,1-8H3
InChIKeyNMVFIFIYRVEBJG-UHFFFAOYSA-N
MW474.66 g/mol
LogP6.13
Rot. Bonds10

About [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate

[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate (PubChem CID 11408888) has the molecular formula C27H38O5S and a molecular weight of 474.66 g/mol. Its IUPAC name is [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
PubChem CID11408888
Molecular FormulaC27H38O5S
Molecular Weight474.66 g/mol
Exact Mass474.24
IUPAC Name[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)CC)c(C)c1
InChIInChI=1S/C27H38O5S/c1-9-27(10-2,22-13-15-24(20(5)17-22)32-33(29,30)11-3)21-12-14-23(19(4)16-21)31-18-25(28)26(6,7)8/h12-17H,9-11,18H2,1-8H3
InChIKeyNMVFIFIYRVEBJG-UHFFFAOYSA-N
XLogP6.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate 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

2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
CID 143055020
3,3-dimethyl-1-[2-methyl-4-[3-[4-methyl-5-(methylsulfonylmethyl)thiophen-2-yl]pentan-3-yl]phenoxy]butan-2-one
CID 10073151
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate
CID 11476861
N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide
CID 11353120
2-[acetyl-[[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 10480925

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate?
The IUPAC name of [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate (CID 11408888) is [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate.
What is the SMILES notation for [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate?
The canonical SMILES for [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)CC)c(C)c1.
What is the InChIKey of [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate?
The InChIKey is NMVFIFIYRVEBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5S/c1-9-27(10-2,22-13-15-24(20(5)17-22)32-33(29,30)11-3)21-12-14-23(19(4)16-21)31-18-25(28)26(6,7)8/h12-17H,9-11,18H2,1-8H3.
What are the key properties of [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate?
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate has a molecular weight of 474.66 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate is sourced from PubChem (CID 11408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).