octadec-1-en-2-ylsulfonylbenzene

C24H40O2S — CID 122186579

IUPACoctadec-1-en-2-ylsulfonylbenzene
SMILESC=C(CCCCCCCCCCCCCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(2)27(25,26)24-21-18-16-19-22-24/h16,18-19,21-22H,2-15,17,20H2,1H3
InChIKeyLEOGGGUZWSSYQN-UHFFFAOYSA-N
MW392.65 g/mol
LogP7.85
Rot. Bonds17

About octadec-1-en-2-ylsulfonylbenzene

octadec-1-en-2-ylsulfonylbenzene (PubChem CID 122186579) has the molecular formula C24H40O2S and a molecular weight of 392.65 g/mol. Its IUPAC name is octadec-1-en-2-ylsulfonylbenzene.

Molecular Properties

Compound Nameoctadec-1-en-2-ylsulfonylbenzene
PubChem CID122186579
Molecular FormulaC24H40O2S
Molecular Weight392.65 g/mol
Exact Mass392.27
IUPAC Nameoctadec-1-en-2-ylsulfonylbenzene
SMILESC=C(CCCCCCCCCCCCCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(2)27(25,26)24-21-18-16-19-22-24/h16,18-19,21-22H,2-15,17,20H2,1H3
InChIKeyLEOGGGUZWSSYQN-UHFFFAOYSA-N
XLogP7.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 57.85
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

Diphenyl sulfone
CID 31386
Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl vinyl sulfone
CID 79664
(Ethylsulphonyl)benzene
CID 69032
Butyl phenyl sulfone
CID 238507
Cyclopropanesulphonylbenzene
CID 11309899
((1-Methylethyl)sulfonyl)benzene
CID 199476
Methoxymethyl Phenyl Sulfone
CID 366072
Phenyl t-butyl sulfone
CID 138142
Methylthiomethyl phenyl sulfone
CID 643313

Frequently Asked Questions

What is the IUPAC name of octadec-1-en-2-ylsulfonylbenzene?
The IUPAC name of octadec-1-en-2-ylsulfonylbenzene (CID 122186579) is octadec-1-en-2-ylsulfonylbenzene.
What is the SMILES notation for octadec-1-en-2-ylsulfonylbenzene?
The canonical SMILES for octadec-1-en-2-ylsulfonylbenzene is C=C(CCCCCCCCCCCCCCCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of octadec-1-en-2-ylsulfonylbenzene?
The InChIKey is LEOGGGUZWSSYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(2)27(25,26)24-21-18-16-19-22-24/h16,18-19,21-22H,2-15,17,20H2,1H3.
What are the key properties of octadec-1-en-2-ylsulfonylbenzene?
octadec-1-en-2-ylsulfonylbenzene has a molecular weight of 392.65 g/mol, XLogP of 7.85, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-1-en-2-ylsulfonylbenzene is sourced from PubChem (CID 122186579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).