1-(hexylsulfonylmethylsulfonyl)hexane

C13H28O4S2 — CID 12006374

IUPAC1-(hexylsulfonylmethylsulfonyl)hexane
SMILESCCCCCCS(=O)(=O)CS(=O)(=O)CCCCCC
InChIInChI=1S/C13H28O4S2/c1-3-5-7-9-11-18(14,15)13-19(16,17)12-10-8-6-4-2/h3-13H2,1-2H3
InChIKeyFZFQFAOHLPAGSD-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.93
Rot. Bonds12

About 1-(hexylsulfonylmethylsulfonyl)hexane

1-(hexylsulfonylmethylsulfonyl)hexane (PubChem CID 12006374) has the molecular formula C13H28O4S2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-(hexylsulfonylmethylsulfonyl)hexane.

Molecular Properties

Compound Name1-(hexylsulfonylmethylsulfonyl)hexane
PubChem CID12006374
Molecular FormulaC13H28O4S2
Molecular Weight312.50 g/mol
Exact Mass312.14
IUPAC Name1-(hexylsulfonylmethylsulfonyl)hexane
SMILESCCCCCCS(=O)(=O)CS(=O)(=O)CCCCCC
InChIInChI=1S/C13H28O4S2/c1-3-5-7-9-11-18(14,15)13-19(16,17)12-10-8-6-4-2/h3-13H2,1-2H3
InChIKeyFZFQFAOHLPAGSD-UHFFFAOYSA-N
XLogP2.93
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(hexylsulfonylmethylsulfonyl)hexane?
The IUPAC name of 1-(hexylsulfonylmethylsulfonyl)hexane (CID 12006374) is 1-(hexylsulfonylmethylsulfonyl)hexane.
What is the SMILES notation for 1-(hexylsulfonylmethylsulfonyl)hexane?
The canonical SMILES for 1-(hexylsulfonylmethylsulfonyl)hexane is CCCCCCS(=O)(=O)CS(=O)(=O)CCCCCC.
What is the InChIKey of 1-(hexylsulfonylmethylsulfonyl)hexane?
The InChIKey is FZFQFAOHLPAGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S2/c1-3-5-7-9-11-18(14,15)13-19(16,17)12-10-8-6-4-2/h3-13H2,1-2H3.
What are the key properties of 1-(hexylsulfonylmethylsulfonyl)hexane?
1-(hexylsulfonylmethylsulfonyl)hexane has a molecular weight of 312.50 g/mol, XLogP of 2.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexylsulfonylmethylsulfonyl)hexane is sourced from PubChem (CID 12006374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).