3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one

C14H20O4S — CID 14913003

IUPAC3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one
SMILESCC(=O)C(COC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-11(15)13(10-18-14(2,3)4)19(16,17)12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyWQFJVPGZOXYUAL-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.23
Rot. Bonds5

About 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one

3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one (PubChem CID 14913003) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one
PubChem CID14913003
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one
SMILESCC(=O)C(COC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-11(15)13(10-18-14(2,3)4)19(16,17)12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3
InChIKeyWQFJVPGZOXYUAL-UHFFFAOYSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
2-methylpropanoyl 2-(benzenesulfonyl)butanoate
CID 174779709
3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
CID 13382425
2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene
CID 102144824
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 69079493
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate
CID 10969265
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-phenylpropan-1-one
CID 112588356
tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate
CID 68507397

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one (CID 14913003) is 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one is CC(=O)C(COC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one?
The InChIKey is WQFJVPGZOXYUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11(15)13(10-18-14(2,3)4)19(16,17)12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3.
What are the key properties of 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one?
3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one has a molecular weight of 284.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-one is sourced from PubChem (CID 14913003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).