octyl 2,6-bis(methylsulfonyloxy)hexanoate

C16H32O8S2 — CID 22111669

IUPACoctyl 2,6-bis(methylsulfonyloxy)hexanoate
SMILESCCCCCCCCOC(=O)C(CCCCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C16H32O8S2/c1-4-5-6-7-8-10-13-22-16(17)15(24-26(3,20)21)12-9-11-14-23-25(2,18)19/h15H,4-14H2,1-3H3
InChIKeyMPFWNKAIZPYEMU-UHFFFAOYSA-N
MW416.56 g/mol
LogP2.38
Rot. Bonds16

About octyl 2,6-bis(methylsulfonyloxy)hexanoate

octyl 2,6-bis(methylsulfonyloxy)hexanoate (PubChem CID 22111669) has the molecular formula C16H32O8S2 and a molecular weight of 416.56 g/mol. Its IUPAC name is octyl 2,6-bis(methylsulfonyloxy)hexanoate.

Molecular Properties

Compound Nameoctyl 2,6-bis(methylsulfonyloxy)hexanoate
PubChem CID22111669
Molecular FormulaC16H32O8S2
Molecular Weight416.56 g/mol
Exact Mass416.15
IUPAC Nameoctyl 2,6-bis(methylsulfonyloxy)hexanoate
SMILESCCCCCCCCOC(=O)C(CCCCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C16H32O8S2/c1-4-5-6-7-8-10-13-22-16(17)15(24-26(3,20)21)12-9-11-14-23-25(2,18)19/h15H,4-14H2,1-3H3
InChIKeyMPFWNKAIZPYEMU-UHFFFAOYSA-N
XLogP2.38
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
[2-(3-hexylnonanoyloxymethyl)-6-methylsulfonyloxyhexyl] 3-hexylundecanoate
CID 177093555
butyl (Z)-2-sulfooxyoctadec-9-enoate
CID 20838603
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
methane;pentyl methanesulfonate
CID 158804088
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
octadecyl 2-phosphanyloxyhexanoate
CID 19783946
nonyl 2-phosphanyloxyhexanoate
CID 19783950
3-heptylhexadecyl methanesulfonate
CID 20578420
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
butyl 2-acetyloxyoctadecanoate
CID 87275943
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286

Frequently Asked Questions

What is the IUPAC name of octyl 2,6-bis(methylsulfonyloxy)hexanoate?
The IUPAC name of octyl 2,6-bis(methylsulfonyloxy)hexanoate (CID 22111669) is octyl 2,6-bis(methylsulfonyloxy)hexanoate.
What is the SMILES notation for octyl 2,6-bis(methylsulfonyloxy)hexanoate?
The canonical SMILES for octyl 2,6-bis(methylsulfonyloxy)hexanoate is CCCCCCCCOC(=O)C(CCCCOS(C)(=O)=O)OS(C)(=O)=O.
What is the InChIKey of octyl 2,6-bis(methylsulfonyloxy)hexanoate?
The InChIKey is MPFWNKAIZPYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O8S2/c1-4-5-6-7-8-10-13-22-16(17)15(24-26(3,20)21)12-9-11-14-23-25(2,18)19/h15H,4-14H2,1-3H3.
What are the key properties of octyl 2,6-bis(methylsulfonyloxy)hexanoate?
octyl 2,6-bis(methylsulfonyloxy)hexanoate has a molecular weight of 416.56 g/mol, XLogP of 2.38, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,6-bis(methylsulfonyloxy)hexanoate is sourced from PubChem (CID 22111669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).