1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane

C15H26O4S — CID 158091842

IUPAC1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane
SMILESC.C.CCC(=O)CS(=O)(=O)c1cccc(C(C)(C)O)c1
InChIInChI=1S/C13H18O4S.2CH4/c1-4-11(14)9-18(16,17)12-7-5-6-10(8-12)13(2,3)15;;/h5-8,15H,4,9H2,1-3H3;2*1H4
InChIKeyFOEUEGFMRMLXOA-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.94
Rot. Bonds5

About 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane

1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane (PubChem CID 158091842) has the molecular formula C15H26O4S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane.

Molecular Properties

Compound Name1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane
PubChem CID158091842
Molecular FormulaC15H26O4S
Molecular Weight302.44 g/mol
Exact Mass302.16
IUPAC Name1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane
SMILESC.C.CCC(=O)CS(=O)(=O)c1cccc(C(C)(C)O)c1
InChIInChI=1S/C13H18O4S.2CH4/c1-4-11(14)9-18(16,17)12-7-5-6-10(8-12)13(2,3)15;;/h5-8,15H,4,9H2,1-3H3;2*1H4
InChIKeyFOEUEGFMRMLXOA-UHFFFAOYSA-N
XLogP2.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one
CID 106807681
1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol
CID 83957465
3-(2-phosphanylbutan-2-yl)benzenesulfonic acid
CID 90045602
[3-(2-hydroxypropan-2-yl)phenyl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone
CID 66721962
1-(3-hydroxyphenyl)sulfonylpropan-2-one
CID 58482507
2-(3-bromophenyl)propan-2-ol;ethanol
CID 144557078
2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one
CID 174469215
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
N-(1-hydroxy-2-methylpropan-2-yl)-3-(2-hydroxypropan-2-yl)benzamide
CID 110486078
3-(2-hydroxypropan-2-yl)-N-methyl-N-phenylbenzamide
CID 110486139

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane?
The IUPAC name of 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane (CID 158091842) is 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane.
What is the SMILES notation for 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane?
The canonical SMILES for 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane is C.C.CCC(=O)CS(=O)(=O)c1cccc(C(C)(C)O)c1.
What is the InChIKey of 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane?
The InChIKey is FOEUEGFMRMLXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S.2CH4/c1-4-11(14)9-18(16,17)12-7-5-6-10(8-12)13(2,3)15;;/h5-8,15H,4,9H2,1-3H3;2*1H4.
What are the key properties of 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane?
1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane has a molecular weight of 302.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane is sourced from PubChem (CID 158091842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).