[4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride

C15H29ClO4S — CID 65004369

IUPAC[4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride
SMILESCCCCCCC(C)OCC1(CS(=O)(=O)Cl)CCOCC1
InChIInChI=1S/C15H29ClO4S/c1-3-4-5-6-7-14(2)20-12-15(13-21(16,17)18)8-10-19-11-9-15/h14H,3-13H2,1-2H3
InChIKeyNEARSYBPAQTGMM-UHFFFAOYSA-N
MW340.91 g/mol
LogP3.73
Rot. Bonds10

About [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride

[4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride (PubChem CID 65004369) has the molecular formula C15H29ClO4S and a molecular weight of 340.91 g/mol. Its IUPAC name is [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride
PubChem CID65004369
Molecular FormulaC15H29ClO4S
Molecular Weight340.91 g/mol
Exact Mass340.15
IUPAC Name[4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride
SMILESCCCCCCC(C)OCC1(CS(=O)(=O)Cl)CCOCC1
InChIInChI=1S/C15H29ClO4S/c1-3-4-5-6-7-14(2)20-12-15(13-21(16,17)18)8-10-19-11-9-15/h14H,3-13H2,1-2H3
InChIKeyNEARSYBPAQTGMM-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.91
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-methoxypropan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride
CID 65004880
[4-[(2-methylpropan-2-yl)oxymethyl]oxan-4-yl]methanesulfonyl chloride
CID 65004420
[1-(propan-2-yloxymethyl)cycloheptyl]methanesulfonyl chloride
CID 65010286
[4-(2-methoxyethoxymethyl)oxan-4-yl]methanesulfonyl chloride
CID 65004170
3,3-dimethyl-2-(octan-2-yloxymethyl)butane-1-sulfonyl chloride
CID 65015755
[1-(2-ethylhexoxymethyl)cyclohexyl]methanesulfonyl chloride
CID 65007085
[4-[(2-ethylcyclohexyl)oxymethyl]oxan-4-yl]methanesulfonyl chloride
CID 65004168
[4-[(4-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004721
1-(4-ethoxyoxan-4-yl)-N-methylheptan-1-amine
CID 116765630
2-ethoxytridecane
CID 54143367
[4-[(2,6-dimethylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004262
sodium;2-ethoxydodecane;hydride;sulfuric acid
CID 173094460

Frequently Asked Questions

What is the IUPAC name of [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride?
The IUPAC name of [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride (CID 65004369) is [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride.
What is the SMILES notation for [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride?
The canonical SMILES for [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride is CCCCCCC(C)OCC1(CS(=O)(=O)Cl)CCOCC1.
What is the InChIKey of [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride?
The InChIKey is NEARSYBPAQTGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClO4S/c1-3-4-5-6-7-14(2)20-12-15(13-21(16,17)18)8-10-19-11-9-15/h14H,3-13H2,1-2H3.
What are the key properties of [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride?
[4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride has a molecular weight of 340.91 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(octan-2-yloxymethyl)oxan-4-yl]methanesulfonyl chloride is sourced from PubChem (CID 65004369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).