1-ethyl-4-octylsulfonylbenzene

C16H26O2S — CID 123657292

IUPAC1-ethyl-4-octylsulfonylbenzene
SMILESCCCCCCCCS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C16H26O2S/c1-3-5-6-7-8-9-14-19(17,18)16-12-10-15(4-2)11-13-16/h10-13H,3-9,14H2,1-2H3
InChIKeyCXGQLMYAVOJBHZ-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.38
Rot. Bonds9

About 1-ethyl-4-octylsulfonylbenzene

1-ethyl-4-octylsulfonylbenzene (PubChem CID 123657292) has the molecular formula C16H26O2S and a molecular weight of 282.45 g/mol. Its IUPAC name is 1-ethyl-4-octylsulfonylbenzene.

Molecular Properties

Compound Name1-ethyl-4-octylsulfonylbenzene
PubChem CID123657292
Molecular FormulaC16H26O2S
Molecular Weight282.45 g/mol
Exact Mass282.17
IUPAC Name1-ethyl-4-octylsulfonylbenzene
SMILESCCCCCCCCS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C16H26O2S/c1-3-5-6-7-8-9-14-19(17,18)16-12-10-15(4-2)11-13-16/h10-13H,3-9,14H2,1-2H3
InChIKeyCXGQLMYAVOJBHZ-UHFFFAOYSA-N
XLogP4.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-(4-heptylsulfonylphenyl)propan-2-one
CID 70528394
4-pentylsulfonylphenol
CID 67000666
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1,4-diethylbenzene;heptane
CID 175370860
1-octylsulfanyl-4-octylsulfonylbenzene
CID 15185305
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
1-(4-heptylsulfonylphenyl)-4-isocyanobenzene
CID 123701648

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-octylsulfonylbenzene?
The IUPAC name of 1-ethyl-4-octylsulfonylbenzene (CID 123657292) is 1-ethyl-4-octylsulfonylbenzene.
What is the SMILES notation for 1-ethyl-4-octylsulfonylbenzene?
The canonical SMILES for 1-ethyl-4-octylsulfonylbenzene is CCCCCCCCS(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-ethyl-4-octylsulfonylbenzene?
The InChIKey is CXGQLMYAVOJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S/c1-3-5-6-7-8-9-14-19(17,18)16-12-10-15(4-2)11-13-16/h10-13H,3-9,14H2,1-2H3.
What are the key properties of 1-ethyl-4-octylsulfonylbenzene?
1-ethyl-4-octylsulfonylbenzene has a molecular weight of 282.45 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-octylsulfonylbenzene is sourced from PubChem (CID 123657292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).