1-methylsulfonyldodecane

C13H28O2S — CID 11043113

IUPAC1-methylsulfonyldodecane
SMILESCCCCCCCCCCCCS(C)(=O)=O
InChIInChI=1S/C13H28O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2,14)15/h3-13H2,1-2H3
InChIKeyIGNRUVPLAWRPAX-UHFFFAOYSA-N
MW248.43 g/mol
LogP3.95
Rot. Bonds11

About 1-methylsulfonyldodecane

1-methylsulfonyldodecane (PubChem CID 11043113) has the molecular formula C13H28O2S and a molecular weight of 248.43 g/mol. Its IUPAC name is 1-methylsulfonyldodecane.

Molecular Properties

Compound Name1-methylsulfonyldodecane
PubChem CID11043113
Molecular FormulaC13H28O2S
Molecular Weight248.43 g/mol
Exact Mass248.18
IUPAC Name1-methylsulfonyldodecane
SMILESCCCCCCCCCCCCS(C)(=O)=O
InChIInChI=1S/C13H28O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2,14)15/h3-13H2,1-2H3
InChIKeyIGNRUVPLAWRPAX-UHFFFAOYSA-N
XLogP3.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylsulfonyldodecane?
The IUPAC name of 1-methylsulfonyldodecane (CID 11043113) is 1-methylsulfonyldodecane.
What is the SMILES notation for 1-methylsulfonyldodecane?
The canonical SMILES for 1-methylsulfonyldodecane is CCCCCCCCCCCCS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyldodecane?
The InChIKey is IGNRUVPLAWRPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2,14)15/h3-13H2,1-2H3.
What are the key properties of 1-methylsulfonyldodecane?
1-methylsulfonyldodecane has a molecular weight of 248.43 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyldodecane is sourced from PubChem (CID 11043113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).