2-octylsulfonylpropylbenzene

C17H28O2S — CID 154336475

IUPAC2-octylsulfonylpropylbenzene
SMILESCCCCCCCCS(=O)(=O)C(C)Cc1ccccc1
InChIInChI=1S/C17H28O2S/c1-3-4-5-6-7-11-14-20(18,19)16(2)15-17-12-9-8-10-13-17/h8-10,12-13,16H,3-7,11,14-15H2,1-2H3
InChIKeyYZHQVNLONNYBGV-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.39
Rot. Bonds10

About 2-octylsulfonylpropylbenzene

2-octylsulfonylpropylbenzene (PubChem CID 154336475) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-octylsulfonylpropylbenzene.

Molecular Properties

Compound Name2-octylsulfonylpropylbenzene
PubChem CID154336475
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name2-octylsulfonylpropylbenzene
SMILESCCCCCCCCS(=O)(=O)C(C)Cc1ccccc1
InChIInChI=1S/C17H28O2S/c1-3-4-5-6-7-11-14-20(18,19)16(2)15-17-12-9-8-10-13-17/h8-10,12-13,16H,3-7,11,14-15H2,1-2H3
InChIKeyYZHQVNLONNYBGV-UHFFFAOYSA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.39
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

2-heptylsulfonyl-3-phenylpropanoic acid
CID 60793032
N-(2-pentylsulfonylpropyl)aniline
CID 107757153
1-butan-2-ylsulfonylpentane
CID 159645630
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
hexan-2-ylsulfonylmethylbenzene
CID 155261825
2,2-di(undecoxy)ethylbenzene
CID 3023162
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
hexylsulfonylsulfanylmethylbenzene
CID 21134927
N-benzylpentadecane-1-sulfonamide
CID 14025944
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
1-propan-2-ylsulfonylhexane
CID 59079246
benzyl-dimethyl-pentadecylphosphanium
CID 157445205

Frequently Asked Questions

What is the IUPAC name of 2-octylsulfonylpropylbenzene?
The IUPAC name of 2-octylsulfonylpropylbenzene (CID 154336475) is 2-octylsulfonylpropylbenzene.
What is the SMILES notation for 2-octylsulfonylpropylbenzene?
The canonical SMILES for 2-octylsulfonylpropylbenzene is CCCCCCCCS(=O)(=O)C(C)Cc1ccccc1.
What is the InChIKey of 2-octylsulfonylpropylbenzene?
The InChIKey is YZHQVNLONNYBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-3-4-5-6-7-11-14-20(18,19)16(2)15-17-12-9-8-10-13-17/h8-10,12-13,16H,3-7,11,14-15H2,1-2H3.
What are the key properties of 2-octylsulfonylpropylbenzene?
2-octylsulfonylpropylbenzene has a molecular weight of 296.48 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfonylpropylbenzene is sourced from PubChem (CID 154336475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).