1,4-bis(butylsulfonyl)butane

C12H26O4S2 — CID 26435537

IUPAC1,4-bis(butylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCCCS(=O)(=O)CCCC
InChIInChI=1S/C12H26O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h3-12H2,1-2H3
InChIKeyAQMIWZHQRPXARZ-UHFFFAOYSA-N
MW298.47 g/mol
LogP2.20
Rot. Bonds11

About 1,4-bis(butylsulfonyl)butane

1,4-bis(butylsulfonyl)butane (PubChem CID 26435537) has the molecular formula C12H26O4S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1,4-bis(butylsulfonyl)butane.

Molecular Properties

Compound Name1,4-bis(butylsulfonyl)butane
PubChem CID26435537
Molecular FormulaC12H26O4S2
Molecular Weight298.47 g/mol
Exact Mass298.13
IUPAC Name1,4-bis(butylsulfonyl)butane
SMILESCCCCS(=O)(=O)CCCCS(=O)(=O)CCCC
InChIInChI=1S/C12H26O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h3-12H2,1-2H3
InChIKeyAQMIWZHQRPXARZ-UHFFFAOYSA-N
XLogP2.20
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.20
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 1,4-bis(butylsulfonyl)butane?
The IUPAC name of 1,4-bis(butylsulfonyl)butane (CID 26435537) is 1,4-bis(butylsulfonyl)butane.
What is the SMILES notation for 1,4-bis(butylsulfonyl)butane?
The canonical SMILES for 1,4-bis(butylsulfonyl)butane is CCCCS(=O)(=O)CCCCS(=O)(=O)CCCC.
What is the InChIKey of 1,4-bis(butylsulfonyl)butane?
The InChIKey is AQMIWZHQRPXARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1,4-bis(butylsulfonyl)butane?
1,4-bis(butylsulfonyl)butane has a molecular weight of 298.47 g/mol, XLogP of 2.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(butylsulfonyl)butane is sourced from PubChem (CID 26435537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).