1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone

C13H16O3S — CID 101488461

IUPAC1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone
SMILESC=CC(C)(C)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H16O3S/c1-5-13(3,4)17(15,16)12-8-6-11(7-9-12)10(2)14/h5-9H,1H2,2-4H3
InChIKeyGAAGILVSALKBBA-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone

1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone (PubChem CID 101488461) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone
PubChem CID101488461
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone
SMILESC=CC(C)(C)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H16O3S/c1-5-13(3,4)17(15,16)12-8-6-11(7-9-12)10(2)14/h5-9H,1H2,2-4H3
InChIKeyGAAGILVSALKBBA-UHFFFAOYSA-N
XLogP2.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylsulfonylphenyl)ethanone
CID 21402495
CID 59104900
CID 59104900
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244
N-(4-acetylphenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 46568918
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(prop-2-enylamino)phenyl]ethanone
CID 21163521
amino 4-acetylbenzenesulfonate
CID 174903574
4-acetyl(11C)benzoic acid
CID 11205952
4-acetyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 113237505
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
1-[4-(1,1-difluoroprop-2-enoxy)phenyl]ethanone
CID 162419086
2-(4-acetylphenyl)sulfonylacetate
CID 23047728

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone (CID 101488461) is 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone is C=CC(C)(C)S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone?
The InChIKey is GAAGILVSALKBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-5-13(3,4)17(15,16)12-8-6-11(7-9-12)10(2)14/h5-9H,1H2,2-4H3.
What are the key properties of 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone?
1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone has a molecular weight of 252.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbut-3-en-2-ylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 101488461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).