1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one

C14H20O4S — CID 106725005

IUPAC1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C14H20O4S/c1-11(2)19(16,17)9-8-18-14-6-4-13(5-7-14)10-12(3)15/h4-7,11H,8-10H2,1-3H3
InChIKeyABGZSVFGPDATCN-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.02
Rot. Bonds7

About 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one

1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one (PubChem CID 106725005) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one
PubChem CID106725005
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C14H20O4S/c1-11(2)19(16,17)9-8-18-14-6-4-13(5-7-14)10-12(3)15/h4-7,11H,8-10H2,1-3H3
InChIKeyABGZSVFGPDATCN-UHFFFAOYSA-N
XLogP2.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106721971
4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 98644091
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
CID 70468040
1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-one;hydrochloride
CID 3079549
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]acetamide
CID 70467709
N-(2-methylpropyl)-2-[4-(2-oxopropyl)phenoxy]acetamide
CID 113323047
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
3-(2-phenoxyethylsulfonyl)butanoic acid
CID 66113224
2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]ethanamine
CID 64698428
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile
CID 64692433
1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one
CID 116615978

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one?
The IUPAC name of 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one (CID 106725005) is 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one is CC(=O)Cc1ccc(OCCS(=O)(=O)C(C)C)cc1.
What is the InChIKey of 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one?
The InChIKey is ABGZSVFGPDATCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11(2)19(16,17)9-8-18-14-6-4-13(5-7-14)10-12(3)15/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one?
1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one has a molecular weight of 284.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one is sourced from PubChem (CID 106725005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).