1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one

C14H20O3S — CID 114969556

IUPAC1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C14H20O3S/c1-14(2,3)12-7-5-11(6-8-12)13(15)9-10-18(4,16)17/h5-8H,9-10H2,1-4H3
InChIKeyMKHOFVUCGDLDCL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one

1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one (PubChem CID 114969556) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
PubChem CID114969556
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C14H20O3S/c1-14(2,3)12-7-5-11(6-8-12)13(15)9-10-18(4,16)17/h5-8H,9-10H2,1-4H3
InChIKeyMKHOFVUCGDLDCL-UHFFFAOYSA-N
XLogP2.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152
3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64644091
1-(4-tert-butylphenyl)hex-5-yn-1-one
CID 115798436
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
1-(4-tert-butylphenyl)hex-5-en-1-one
CID 114974758
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one
CID 105084211
7-(4-tert-butylphenyl)-7-oxoheptanal
CID 129295941

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one (CID 114969556) is 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one is CC(C)(C)c1ccc(C(=O)CCS(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one?
The InChIKey is MKHOFVUCGDLDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-14(2,3)12-7-5-11(6-8-12)13(15)9-10-18(4,16)17/h5-8H,9-10H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one?
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one has a molecular weight of 268.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 114969556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).