4-hexylsulfonyl-1,1-dioxothiolan-3-ol

C10H20O5S2 — CID 3053242

IUPAC4-hexylsulfonyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCS(=O)(=O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H20O5S2/c1-2-3-4-5-6-17(14,15)10-8-16(12,13)7-9(10)11/h9-11H,2-8H2,1H3
InChIKeySWMFRMHXUIBAEH-UHFFFAOYSA-N
MW284.40 g/mol
LogP0.14
Rot. Bonds6

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

4-hexylsulfonyl-1,1-dioxothiolan-3-ol (PubChem CID 3053242) has the molecular formula C10H20O5S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-hexylsulfonyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-hexylsulfonyl-1,1-dioxothiolan-3-ol
PubChem CID3053242
Molecular FormulaC10H20O5S2
Molecular Weight284.40 g/mol
Exact Mass284.08
IUPAC Name4-hexylsulfonyl-1,1-dioxothiolan-3-ol
SMILESCCCCCCS(=O)(=O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H20O5S2/c1-2-3-4-5-6-17(14,15)10-8-16(12,13)7-9(10)11/h9-11H,2-8H2,1H3
InChIKeySWMFRMHXUIBAEH-UHFFFAOYSA-N
XLogP0.14
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.14
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-hexylsulfonyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-hexylsulfonyl-1,1-dioxothiolan-3-ol (CID 3053242) is 4-hexylsulfonyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-hexylsulfonyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-hexylsulfonyl-1,1-dioxothiolan-3-ol is CCCCCCS(=O)(=O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-hexylsulfonyl-1,1-dioxothiolan-3-ol?
The InChIKey is SWMFRMHXUIBAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S2/c1-2-3-4-5-6-17(14,15)10-8-16(12,13)7-9(10)11/h9-11H,2-8H2,1H3.
What are the key properties of 4-hexylsulfonyl-1,1-dioxothiolan-3-ol?
4-hexylsulfonyl-1,1-dioxothiolan-3-ol has a molecular weight of 284.40 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfonyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 3053242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).