1-pentan-3-ylsulfonyldodecane

C17H36O2S — CID 90977253

IUPAC1-pentan-3-ylsulfonyldodecane
SMILESCCCCCCCCCCCCS(=O)(=O)C(CC)CC
InChIInChI=1S/C17H36O2S/c1-4-7-8-9-10-11-12-13-14-15-16-20(18,19)17(5-2)6-3/h17H,4-16H2,1-3H3
InChIKeyKPFAIFXVJUIFCM-UHFFFAOYSA-N
MW304.54 g/mol
LogP5.51
Rot. Bonds14

About 1-pentan-3-ylsulfonyldodecane

1-pentan-3-ylsulfonyldodecane (PubChem CID 90977253) has the molecular formula C17H36O2S and a molecular weight of 304.54 g/mol. Its IUPAC name is 1-pentan-3-ylsulfonyldodecane.

Molecular Properties

Compound Name1-pentan-3-ylsulfonyldodecane
PubChem CID90977253
Molecular FormulaC17H36O2S
Molecular Weight304.54 g/mol
Exact Mass304.24
IUPAC Name1-pentan-3-ylsulfonyldodecane
SMILESCCCCCCCCCCCCS(=O)(=O)C(CC)CC
InChIInChI=1S/C17H36O2S/c1-4-7-8-9-10-11-12-13-14-15-16-20(18,19)17(5-2)6-3/h17H,4-16H2,1-3H3
InChIKeyKPFAIFXVJUIFCM-UHFFFAOYSA-N
XLogP5.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 55.51
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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Related Compounds

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1-butan-2-ylsulfonylpentane
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1-[bis(methylsulfonyl)methylsulfonyl]octadecane
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heptane-1-sulfonyl bromide
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1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
ethyl 2-chloro-2-hexylsulfonylacetate
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2-octadecylsulfonylpropanoic acid
CID 22623737
2-octylsulfonylpropanoate
CID 57360053
[(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate
CID 98520734

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-ylsulfonyldodecane?
The IUPAC name of 1-pentan-3-ylsulfonyldodecane (CID 90977253) is 1-pentan-3-ylsulfonyldodecane.
What is the SMILES notation for 1-pentan-3-ylsulfonyldodecane?
The canonical SMILES for 1-pentan-3-ylsulfonyldodecane is CCCCCCCCCCCCS(=O)(=O)C(CC)CC.
What is the InChIKey of 1-pentan-3-ylsulfonyldodecane?
The InChIKey is KPFAIFXVJUIFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2S/c1-4-7-8-9-10-11-12-13-14-15-16-20(18,19)17(5-2)6-3/h17H,4-16H2,1-3H3.
What are the key properties of 1-pentan-3-ylsulfonyldodecane?
1-pentan-3-ylsulfonyldodecane has a molecular weight of 304.54 g/mol, XLogP of 5.51, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-ylsulfonyldodecane is sourced from PubChem (CID 90977253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).