dodecylsulfonylmethylbenzene

C19H32O2S — CID 3052393

IUPACdodecylsulfonylmethylbenzene
SMILESCCCCCCCCCCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22(20,21)18-19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChIKeyLPBLCSZDEFINEW-UHFFFAOYSA-N
MW324.53 g/mol
LogP5.52
Rot. Bonds13

About dodecylsulfonylmethylbenzene

dodecylsulfonylmethylbenzene (PubChem CID 3052393) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is dodecylsulfonylmethylbenzene.

Molecular Properties

Compound Namedodecylsulfonylmethylbenzene
PubChem CID3052393
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Namedodecylsulfonylmethylbenzene
SMILESCCCCCCCCCCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22(20,21)18-19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChIKeyLPBLCSZDEFINEW-UHFFFAOYSA-N
XLogP5.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of dodecylsulfonylmethylbenzene?
The IUPAC name of dodecylsulfonylmethylbenzene (CID 3052393) is dodecylsulfonylmethylbenzene.
What is the SMILES notation for dodecylsulfonylmethylbenzene?
The canonical SMILES for dodecylsulfonylmethylbenzene is CCCCCCCCCCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of dodecylsulfonylmethylbenzene?
The InChIKey is LPBLCSZDEFINEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22(20,21)18-19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3.
What are the key properties of dodecylsulfonylmethylbenzene?
dodecylsulfonylmethylbenzene has a molecular weight of 324.53 g/mol, XLogP of 5.52, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylsulfonylmethylbenzene is sourced from PubChem (CID 3052393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).