2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C26H30O3S — CID 58145744

IUPAC2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3cc4ccccc4cc23)CC1
InChIInChI=1S/C26H30O3S/c1-18(2)30(28,29)17-19-10-12-20(13-11-19)26(27)16-24-9-5-8-23-14-21-6-3-4-7-22(21)15-25(23)24/h3-9,14-15,18-20H,10-13,16-17H2,1-2H3
InChIKeyJHLBZIKKTITYEJ-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.73
Rot. Bonds6

About 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58145744) has the molecular formula C26H30O3S and a molecular weight of 422.59 g/mol. Its IUPAC name is 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58145744
Molecular FormulaC26H30O3S
Molecular Weight422.59 g/mol
Exact Mass422.19
IUPAC Name2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3cc4ccccc4cc23)CC1
InChIInChI=1S/C26H30O3S/c1-18(2)30(28,29)17-19-10-12-20(13-11-19)26(27)16-24-9-5-8-23-14-21-6-3-4-7-22(21)15-25(23)24/h3-9,14-15,18-20H,10-13,16-17H2,1-2H3
InChIKeyJHLBZIKKTITYEJ-UHFFFAOYSA-N
XLogP5.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-naphthalen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]propan-1-one
CID 58145597
1-(4-ethylcyclohexyl)-2-naphthalen-1-ylethanone
CID 65393715
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
2-(9H-fluoren-9-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145395
2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145056
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143898
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone
CID 58145116
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 58145372
2-(2-chlorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 64776634

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58145744) is 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3cc4ccccc4cc23)CC1.
What is the InChIKey of 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is JHLBZIKKTITYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3S/c1-18(2)30(28,29)17-19-10-12-20(13-11-19)26(27)16-24-9-5-8-23-14-21-6-3-4-7-22(21)15-25(23)24/h3-9,14-15,18-20H,10-13,16-17H2,1-2H3.
What are the key properties of 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 422.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58145744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).