1-octylsulfonyloctane

C16H34O2S — CID 3798558

IUPAC1-octylsulfonyloctane
SMILESCCCCCCCCS(=O)(=O)CCCCCCCC
InChIInChI=1S/C16H34O2S/c1-3-5-7-9-11-13-15-19(17,18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyTZPCGEVFZZYCIY-UHFFFAOYSA-N
MW290.51 g/mol
LogP5.12
Rot. Bonds14

About 1-octylsulfonyloctane

1-octylsulfonyloctane (PubChem CID 3798558) has the molecular formula C16H34O2S and a molecular weight of 290.51 g/mol. Its IUPAC name is 1-octylsulfonyloctane.

Molecular Properties

Compound Name1-octylsulfonyloctane
PubChem CID3798558
Molecular FormulaC16H34O2S
Molecular Weight290.51 g/mol
Exact Mass290.23
IUPAC Name1-octylsulfonyloctane
SMILESCCCCCCCCS(=O)(=O)CCCCCCCC
InChIInChI=1S/C16H34O2S/c1-3-5-7-9-11-13-15-19(17,18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyTZPCGEVFZZYCIY-UHFFFAOYSA-N
XLogP5.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.51
LogP ≤ 55.12
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 1-octylsulfonyloctane?
The IUPAC name of 1-octylsulfonyloctane (CID 3798558) is 1-octylsulfonyloctane.
What is the SMILES notation for 1-octylsulfonyloctane?
The canonical SMILES for 1-octylsulfonyloctane is CCCCCCCCS(=O)(=O)CCCCCCCC.
What is the InChIKey of 1-octylsulfonyloctane?
The InChIKey is TZPCGEVFZZYCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2S/c1-3-5-7-9-11-13-15-19(17,18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 1-octylsulfonyloctane?
1-octylsulfonyloctane has a molecular weight of 290.51 g/mol, XLogP of 5.12, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfonyloctane is sourced from PubChem (CID 3798558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).