1-hexylsulfonylhexane

C12H26O2S — CID 536518

IUPAC1-hexylsulfonylhexane
SMILESCCCCCCS(=O)(=O)CCCCCC
InChIInChI=1S/C12H26O2S/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyHBOOMWHZBIPTMN-UHFFFAOYSA-N
MW234.40 g/mol
LogP3.56
Rot. Bonds10

About 1-hexylsulfonylhexane

1-hexylsulfonylhexane (PubChem CID 536518) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 1-hexylsulfonylhexane.

Molecular Properties

Compound Name1-hexylsulfonylhexane
PubChem CID536518
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name1-hexylsulfonylhexane
SMILESCCCCCCS(=O)(=O)CCCCCC
InChIInChI=1S/C12H26O2S/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyHBOOMWHZBIPTMN-UHFFFAOYSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 53.56
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-hexylsulfonylhexane?
The IUPAC name of 1-hexylsulfonylhexane (CID 536518) is 1-hexylsulfonylhexane.
What is the SMILES notation for 1-hexylsulfonylhexane?
The canonical SMILES for 1-hexylsulfonylhexane is CCCCCCS(=O)(=O)CCCCCC.
What is the InChIKey of 1-hexylsulfonylhexane?
The InChIKey is HBOOMWHZBIPTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-hexylsulfonylhexane?
1-hexylsulfonylhexane has a molecular weight of 234.40 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfonylhexane is sourced from PubChem (CID 536518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).