[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate

C24H31ClO5S — CID 11476861

IUPAC[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate
SMILESCCC(CC)(c1ccc(OS(C)(=O)=O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C24H31ClO5S/c1-7-24(8-2,17-9-12-19(13-10-17)30-31(6,27)28)18-11-14-21(20(25)15-18)29-16-22(26)23(3,4)5/h9-15H,7-8,16H2,1-6H3
InChIKeyVHODUBGQYBTJIB-UHFFFAOYSA-N
MW467.03 g/mol
LogP5.78
Rot. Bonds9

About [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate

[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate (PubChem CID 11476861) has the molecular formula C24H31ClO5S and a molecular weight of 467.03 g/mol. Its IUPAC name is [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate
PubChem CID11476861
Molecular FormulaC24H31ClO5S
Molecular Weight467.03 g/mol
Exact Mass466.16
IUPAC Name[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate
SMILESCCC(CC)(c1ccc(OS(C)(=O)=O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C24H31ClO5S/c1-7-24(8-2,17-9-12-19(13-10-17)30-31(6,27)28)18-11-14-21(20(25)15-18)29-16-22(26)23(3,4)5/h9-15H,7-8,16H2,1-6H3
InChIKeyVHODUBGQYBTJIB-UHFFFAOYSA-N
XLogP5.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.03
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
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-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one
CID 88798454
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid
CID 10387333
sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate
CID 142923411
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
CID 143055020
N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide
CID 11353120

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate (CID 11476861) is [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate is CCC(CC)(c1ccc(OS(C)(=O)=O)cc1)c1ccc(OCC(=O)C(C)(C)C)c(Cl)c1.
What is the InChIKey of [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate?
The InChIKey is VHODUBGQYBTJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO5S/c1-7-24(8-2,17-9-12-19(13-10-17)30-31(6,27)28)18-11-14-21(20(25)15-18)29-16-22(26)23(3,4)5/h9-15H,7-8,16H2,1-6H3.
What are the key properties of [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate?
[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate has a molecular weight of 467.03 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate is sourced from PubChem (CID 11476861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).