1-(4-heptylsulfonylphenyl)propan-2-one

C16H24O3S — CID 70528394

IUPAC1-(4-heptylsulfonylphenyl)propan-2-one
SMILESCCCCCCCS(=O)(=O)c1ccc(CC(C)=O)cc1
InChIInChI=1S/C16H24O3S/c1-3-4-5-6-7-12-20(18,19)16-10-8-15(9-11-16)13-14(2)17/h8-11H,3-7,12-13H2,1-2H3
InChIKeyYPQZPTPVBUQQQG-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.56
Rot. Bonds9

About 1-(4-heptylsulfonylphenyl)propan-2-one

1-(4-heptylsulfonylphenyl)propan-2-one (PubChem CID 70528394) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 1-(4-heptylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-heptylsulfonylphenyl)propan-2-one
PubChem CID70528394
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name1-(4-heptylsulfonylphenyl)propan-2-one
SMILESCCCCCCCS(=O)(=O)c1ccc(CC(C)=O)cc1
InChIInChI=1S/C16H24O3S/c1-3-4-5-6-7-12-20(18,19)16-10-8-15(9-11-16)13-14(2)17/h8-11H,3-7,12-13H2,1-2H3
InChIKeyYPQZPTPVBUQQQG-UHFFFAOYSA-N
XLogP3.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
4-pentylsulfonylphenol
CID 67000666
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-(4-dodecylsulfonylphenyl)-2,2,2-trifluoroethanone
CID 537254
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
CID 94780157
1-octylsulfanyl-4-octylsulfonylbenzene
CID 15185305
1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
CID 157248599
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
4-octatriacontylbenzenesulfonic acid
CID 101306527

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-(4-heptylsulfonylphenyl)propan-2-one (CID 70528394) is 1-(4-heptylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-(4-heptylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-(4-heptylsulfonylphenyl)propan-2-one is CCCCCCCS(=O)(=O)c1ccc(CC(C)=O)cc1.
What is the InChIKey of 1-(4-heptylsulfonylphenyl)propan-2-one?
The InChIKey is YPQZPTPVBUQQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-3-4-5-6-7-12-20(18,19)16-10-8-15(9-11-16)13-14(2)17/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of 1-(4-heptylsulfonylphenyl)propan-2-one?
1-(4-heptylsulfonylphenyl)propan-2-one has a molecular weight of 296.43 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 70528394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).