1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one

C13H18O4S — CID 19835225

IUPAC1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C13H18O4S/c1-10(14)9-18(15,16)12-7-5-11(6-8-12)17-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyQKEBLFQFDLSGAF-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.23
Rot. Bonds4

About 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one

1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one (PubChem CID 19835225) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one
PubChem CID19835225
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one
SMILESCC(=O)CS(=O)(=O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C13H18O4S/c1-10(14)9-18(15,16)12-7-5-11(6-8-12)17-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyQKEBLFQFDLSGAF-UHFFFAOYSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one (CID 19835225) is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one is CC(=O)CS(=O)(=O)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one?
The InChIKey is QKEBLFQFDLSGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(14)9-18(15,16)12-7-5-11(6-8-12)17-13(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one?
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one has a molecular weight of 270.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 19835225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).