1-(methylsulfonylmethylsulfonyl)hexane

C8H18O4S2 — CID 11368499

IUPAC1-(methylsulfonylmethylsulfonyl)hexane
SMILESCCCCCCS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H18O4S2/c1-3-4-5-6-7-14(11,12)8-13(2,9)10/h3-8H2,1-2H3
InChIKeyYNAPWJHDVBCGQV-UHFFFAOYSA-N
MW242.36 g/mol
LogP0.98
Rot. Bonds7

About 1-(methylsulfonylmethylsulfonyl)hexane

1-(methylsulfonylmethylsulfonyl)hexane (PubChem CID 11368499) has the molecular formula C8H18O4S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(methylsulfonylmethylsulfonyl)hexane.

Molecular Properties

Compound Name1-(methylsulfonylmethylsulfonyl)hexane
PubChem CID11368499
Molecular FormulaC8H18O4S2
Molecular Weight242.36 g/mol
Exact Mass242.06
IUPAC Name1-(methylsulfonylmethylsulfonyl)hexane
SMILESCCCCCCS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H18O4S2/c1-3-4-5-6-7-14(11,12)8-13(2,9)10/h3-8H2,1-2H3
InChIKeyYNAPWJHDVBCGQV-UHFFFAOYSA-N
XLogP0.98
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 50.98
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-(methylsulfonylmethylsulfonyl)hexane?
The IUPAC name of 1-(methylsulfonylmethylsulfonyl)hexane (CID 11368499) is 1-(methylsulfonylmethylsulfonyl)hexane.
What is the SMILES notation for 1-(methylsulfonylmethylsulfonyl)hexane?
The canonical SMILES for 1-(methylsulfonylmethylsulfonyl)hexane is CCCCCCS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of 1-(methylsulfonylmethylsulfonyl)hexane?
The InChIKey is YNAPWJHDVBCGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S2/c1-3-4-5-6-7-14(11,12)8-13(2,9)10/h3-8H2,1-2H3.
What are the key properties of 1-(methylsulfonylmethylsulfonyl)hexane?
1-(methylsulfonylmethylsulfonyl)hexane has a molecular weight of 242.36 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfonylmethylsulfonyl)hexane is sourced from PubChem (CID 11368499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).