1-butylsulfonylsulfonylbutane

C8H18O4S2 — CID 13024321

IUPAC1-butylsulfonylsulfonylbutane
SMILESCCCCS(=O)(=O)S(=O)(=O)CCCC
InChIInChI=1S/C8H18O4S2/c1-3-5-7-13(9,10)14(11,12)8-6-4-2/h3-8H2,1-2H3
InChIKeyKRXLCJVDMQGTQB-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.33
Rot. Bonds7

About 1-butylsulfonylsulfonylbutane

1-butylsulfonylsulfonylbutane (PubChem CID 13024321) has the molecular formula C8H18O4S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-butylsulfonylsulfonylbutane.

Molecular Properties

Compound Name1-butylsulfonylsulfonylbutane
PubChem CID13024321
Molecular FormulaC8H18O4S2
Molecular Weight242.36 g/mol
Exact Mass242.06
IUPAC Name1-butylsulfonylsulfonylbutane
SMILESCCCCS(=O)(=O)S(=O)(=O)CCCC
InChIInChI=1S/C8H18O4S2/c1-3-5-7-13(9,10)14(11,12)8-6-4-2/h3-8H2,1-2H3
InChIKeyKRXLCJVDMQGTQB-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonylsulfonylbutane?
The IUPAC name of 1-butylsulfonylsulfonylbutane (CID 13024321) is 1-butylsulfonylsulfonylbutane.
What is the SMILES notation for 1-butylsulfonylsulfonylbutane?
The canonical SMILES for 1-butylsulfonylsulfonylbutane is CCCCS(=O)(=O)S(=O)(=O)CCCC.
What is the InChIKey of 1-butylsulfonylsulfonylbutane?
The InChIKey is KRXLCJVDMQGTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S2/c1-3-5-7-13(9,10)14(11,12)8-6-4-2/h3-8H2,1-2H3.
What are the key properties of 1-butylsulfonylsulfonylbutane?
1-butylsulfonylsulfonylbutane has a molecular weight of 242.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonylsulfonylbutane is sourced from PubChem (CID 13024321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).