4-decylsulfonyl-1,1-dioxothiolan-3-ol

C14H28O5S2 — CID 3053241

IUPAC4-decylsulfonyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCCCCCS(=O)(=O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C14H28O5S2/c1-2-3-4-5-6-7-8-9-10-21(18,19)14-12-20(16,17)11-13(14)15/h13-15H,2-12H2,1H3
InChIKeyLBEHYUHTUAYRMO-UHFFFAOYSA-N
MW340.51 g/mol
LogP1.70
Rot. Bonds10

About 4-decylsulfonyl-1,1-dioxothiolan-3-ol

4-decylsulfonyl-1,1-dioxothiolan-3-ol (PubChem CID 3053241) has the molecular formula C14H28O5S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 4-decylsulfonyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-decylsulfonyl-1,1-dioxothiolan-3-ol
PubChem CID3053241
Molecular FormulaC14H28O5S2
Molecular Weight340.51 g/mol
Exact Mass340.14
IUPAC Name4-decylsulfonyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCCCCCS(=O)(=O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C14H28O5S2/c1-2-3-4-5-6-7-8-9-10-21(18,19)14-12-20(16,17)11-13(14)15/h13-15H,2-12H2,1H3
InChIKeyLBEHYUHTUAYRMO-UHFFFAOYSA-N
XLogP1.70
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-decylsulfonyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-decylsulfonyl-1,1-dioxothiolan-3-ol (CID 3053241) is 4-decylsulfonyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-decylsulfonyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-decylsulfonyl-1,1-dioxothiolan-3-ol is CCCCCCCCCCS(=O)(=O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-decylsulfonyl-1,1-dioxothiolan-3-ol?
The InChIKey is LBEHYUHTUAYRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5S2/c1-2-3-4-5-6-7-8-9-10-21(18,19)14-12-20(16,17)11-13(14)15/h13-15H,2-12H2,1H3.
What are the key properties of 4-decylsulfonyl-1,1-dioxothiolan-3-ol?
4-decylsulfonyl-1,1-dioxothiolan-3-ol has a molecular weight of 340.51 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylsulfonyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3053241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).