2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one

C17H18O4S — CID 10734330

IUPAC2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O4S/c1-3-16(22(19,20)15-7-5-4-6-8-15)17(18)13-9-11-14(21-2)12-10-13/h4-12,16H,3H2,1-2H3
InChIKeyKIKHSHXLRZDNMR-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.13
Rot. Bonds6

About 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one

2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one (PubChem CID 10734330) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
PubChem CID10734330
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O4S/c1-3-16(22(19,20)15-7-5-4-6-8-15)17(18)13-9-11-14(21-2)12-10-13/h4-12,16H,3H2,1-2H3
InChIKeyKIKHSHXLRZDNMR-UHFFFAOYSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile
CID 10991107
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
CID 175249791
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one (CID 10734330) is 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one is CCC(C(=O)c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is KIKHSHXLRZDNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-3-16(22(19,20)15-7-5-4-6-8-15)17(18)13-9-11-14(21-2)12-10-13/h4-12,16H,3H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one?
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 318.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 10734330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).