1,1,8,8-tetrakis(methylsulfonyl)octane

C12H26O8S4 — CID 13298793

IUPAC1,1,8,8-tetrakis(methylsulfonyl)octane
SMILESCS(=O)(=O)C(CCCCCCC(S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C12H26O8S4/c1-21(13,14)11(22(2,15)16)9-7-5-6-8-10-12(23(3,17)18)24(4,19)20/h11-12H,5-10H2,1-4H3
InChIKeyLCEUUBUTOIYYPN-UHFFFAOYSA-N
MW426.60 g/mol
LogP0.16
Rot. Bonds11

About 1,1,8,8-tetrakis(methylsulfonyl)octane

1,1,8,8-tetrakis(methylsulfonyl)octane (PubChem CID 13298793) has the molecular formula C12H26O8S4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1,1,8,8-tetrakis(methylsulfonyl)octane.

Molecular Properties

Compound Name1,1,8,8-tetrakis(methylsulfonyl)octane
PubChem CID13298793
Molecular FormulaC12H26O8S4
Molecular Weight426.60 g/mol
Exact Mass426.05
IUPAC Name1,1,8,8-tetrakis(methylsulfonyl)octane
SMILESCS(=O)(=O)C(CCCCCCC(S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C12H26O8S4/c1-21(13,14)11(22(2,15)16)9-7-5-6-8-10-12(23(3,17)18)24(4,19)20/h11-12H,5-10H2,1-4H3
InChIKeyLCEUUBUTOIYYPN-UHFFFAOYSA-N
XLogP0.16
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,1,8,8-tetrakis(methylsulfonyl)octane?
The IUPAC name of 1,1,8,8-tetrakis(methylsulfonyl)octane (CID 13298793) is 1,1,8,8-tetrakis(methylsulfonyl)octane.
What is the SMILES notation for 1,1,8,8-tetrakis(methylsulfonyl)octane?
The canonical SMILES for 1,1,8,8-tetrakis(methylsulfonyl)octane is CS(=O)(=O)C(CCCCCCC(S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 1,1,8,8-tetrakis(methylsulfonyl)octane?
The InChIKey is LCEUUBUTOIYYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O8S4/c1-21(13,14)11(22(2,15)16)9-7-5-6-8-10-12(23(3,17)18)24(4,19)20/h11-12H,5-10H2,1-4H3.
What are the key properties of 1,1,8,8-tetrakis(methylsulfonyl)octane?
1,1,8,8-tetrakis(methylsulfonyl)octane has a molecular weight of 426.60 g/mol, XLogP of 0.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8,8-tetrakis(methylsulfonyl)octane is sourced from PubChem (CID 13298793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).