4-(3-methyldecan-3-ylsulfonyl)oxane

C16H32O3S — CID 139543677

IUPAC4-(3-methyldecan-3-ylsulfonyl)oxane
SMILESCCCCCCCC(C)(CC)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C16H32O3S/c1-4-6-7-8-9-12-16(3,5-2)20(17,18)15-10-13-19-14-11-15/h15H,4-14H2,1-3H3
InChIKeyXXXCJDKQDMLEDN-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.11
Rot. Bonds9

About 4-(3-methyldecan-3-ylsulfonyl)oxane

4-(3-methyldecan-3-ylsulfonyl)oxane (PubChem CID 139543677) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is 4-(3-methyldecan-3-ylsulfonyl)oxane.

Molecular Properties

Compound Name4-(3-methyldecan-3-ylsulfonyl)oxane
PubChem CID139543677
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Name4-(3-methyldecan-3-ylsulfonyl)oxane
SMILESCCCCCCCC(C)(CC)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C16H32O3S/c1-4-6-7-8-9-12-16(3,5-2)20(17,18)15-10-13-19-14-11-15/h15H,4-14H2,1-3H3
InChIKeyXXXCJDKQDMLEDN-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-methyldecan-3-ylsulfonyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyldecan-3-ylsulfonyl)oxane?
The IUPAC name of 4-(3-methyldecan-3-ylsulfonyl)oxane (CID 139543677) is 4-(3-methyldecan-3-ylsulfonyl)oxane.
What is the SMILES notation for 4-(3-methyldecan-3-ylsulfonyl)oxane?
The canonical SMILES for 4-(3-methyldecan-3-ylsulfonyl)oxane is CCCCCCCC(C)(CC)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-(3-methyldecan-3-ylsulfonyl)oxane?
The InChIKey is XXXCJDKQDMLEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-4-6-7-8-9-12-16(3,5-2)20(17,18)15-10-13-19-14-11-15/h15H,4-14H2,1-3H3.
What are the key properties of 4-(3-methyldecan-3-ylsulfonyl)oxane?
4-(3-methyldecan-3-ylsulfonyl)oxane has a molecular weight of 304.50 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyldecan-3-ylsulfonyl)oxane is sourced from PubChem (CID 139543677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).