1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one

C19H28O4S — CID 58143744

IUPAC1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
SMILESCC(=O)c1cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C19H28O4S/c1-15(20)17-10-8-9-16(13-17)14-18(21)11-6-5-7-12-24(22,23)19(2,3)4/h8-10,13H,5-7,11-12,14H2,1-4H3
InChIKeyPXBFBFZSSPVLMG-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.77
Rot. Bonds9

About 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one

1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one (PubChem CID 58143744) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
PubChem CID58143744
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
SMILESCC(=O)c1cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C19H28O4S/c1-15(20)17-10-8-9-16(13-17)14-18(21)11-6-5-7-12-24(22,23)19(2,3)4/h8-10,13H,5-7,11-12,14H2,1-4H3
InChIKeyPXBFBFZSSPVLMG-UHFFFAOYSA-N
XLogP3.77
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide
CID 58144582
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one
CID 106736490
N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide
CID 58145236
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
CID 58145164
7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one
CID 58144203
1-(3-acetylphenyl)propan-2-one
CID 12950417
7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one
CID 58145118
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
5-(3-acetylphenyl)pentan-2-one
CID 11052734

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one?
The IUPAC name of 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one (CID 58143744) is 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one.
What is the SMILES notation for 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one?
The canonical SMILES for 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one is CC(=O)c1cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one?
The InChIKey is PXBFBFZSSPVLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S/c1-15(20)17-10-8-9-16(13-17)14-18(21)11-6-5-7-12-24(22,23)19(2,3)4/h8-10,13H,5-7,11-12,14H2,1-4H3.
What are the key properties of 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one?
1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one has a molecular weight of 352.50 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one is sourced from PubChem (CID 58143744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).