[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene

C18H30O3S — CID 158308844

IUPAC[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene
SMILESCC(C)(C)COCCCS(=O)(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C18H30O3S/c1-17(2,3)14-21-12-9-13-22(19,20)15-18(4,5)16-10-7-6-8-11-16/h6-8,10-11H,9,12-15H2,1-5H3
InChIKeyNMWKBYROEXFJNH-UHFFFAOYSA-N
MW326.50 g/mol
LogP3.83
Rot. Bonds8

About [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene

[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene (PubChem CID 158308844) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene.

Molecular Properties

Compound Name[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene
PubChem CID158308844
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene
SMILESCC(C)(C)COCCCS(=O)(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C18H30O3S/c1-17(2,3)14-21-12-9-13-22(19,20)15-18(4,5)16-10-7-6-8-11-16/h6-8,10-11H,9,12-15H2,1-5H3
InChIKeyNMWKBYROEXFJNH-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methyl-2-phenylpropyl)sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218183
[1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene
CID 159619544
N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide
CID 146353301
[2-methyl-4-(3-methyl-3-phenylbutoxy)butan-2-yl]benzene
CID 70593938
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353116
4-(2,2-dimethylpropoxy)butylsulfanylbenzene
CID 164788851
1-[(2S)-butan-2-yl]oxy-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308849
1-[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene
CID 158534060
1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene
CID 158851348
(5-heptoxy-2-methylpentan-2-yl)benzene
CID 143912410
3-(2-methylpropoxy)-N-(2-phenylpropan-2-yl)propane-1-sulfonamide
CID 146353112
1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308850

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene?
The IUPAC name of [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene (CID 158308844) is [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene.
What is the SMILES notation for [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene?
The canonical SMILES for [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene is CC(C)(C)COCCCS(=O)(=O)CC(C)(C)c1ccccc1.
What is the InChIKey of [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene?
The InChIKey is NMWKBYROEXFJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-17(2,3)14-21-12-9-13-22(19,20)15-18(4,5)16-10-7-6-8-11-16/h6-8,10-11H,9,12-15H2,1-5H3.
What are the key properties of [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene?
[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene has a molecular weight of 326.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene is sourced from PubChem (CID 158308844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).