1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone

C24H38O3S — CID 160600744

IUPAC1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc(CC(=O)C2CCCCC2)c1
InChIInChI=1S/C24H38O3S/c1-20(2)28(26,27)17-10-5-3-4-7-12-21-13-11-14-22(18-21)19-24(25)23-15-8-6-9-16-23/h11,13-14,18,20,23H,3-10,12,15-17,19H2,1-2H3
InChIKeyIPSDVXQRZXAVFI-UHFFFAOYSA-N
MW406.63 g/mol
LogP5.69
Rot. Bonds12

About 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone

1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone (PubChem CID 160600744) has the molecular formula C24H38O3S and a molecular weight of 406.63 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone
PubChem CID160600744
Molecular FormulaC24H38O3S
Molecular Weight406.63 g/mol
Exact Mass406.25
IUPAC Name1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc(CC(=O)C2CCCCC2)c1
InChIInChI=1S/C24H38O3S/c1-20(2)28(26,27)17-10-5-3-4-7-12-21-13-11-14-22(18-21)19-24(25)23-15-8-6-9-16-23/h11,13-14,18,20,23H,3-10,12,15-17,19H2,1-2H3
InChIKeyIPSDVXQRZXAVFI-UHFFFAOYSA-N
XLogP5.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 55.69
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

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2-fluoro-5-(7-propan-2-ylsulfonylheptyl)-2,3-dihydro-1H-indene
CID 59549855
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
CID 58145055
N,N-dimethyl-4-(8-propan-2-ylsulfonyloctyl)aniline
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1-cyclooctyl-2-naphthalen-2-ylethanone
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CID 106727073

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone?
The IUPAC name of 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone (CID 160600744) is 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone.
What is the SMILES notation for 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone?
The canonical SMILES for 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone is CC(C)S(=O)(=O)CCCCCCCc1cccc(CC(=O)C2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone?
The InChIKey is IPSDVXQRZXAVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3S/c1-20(2)28(26,27)17-10-5-3-4-7-12-21-13-11-14-22(18-21)19-24(25)23-15-8-6-9-16-23/h11,13-14,18,20,23H,3-10,12,15-17,19H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone?
1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone has a molecular weight of 406.63 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone is sourced from PubChem (CID 160600744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).