[2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate

C11H26O4S2 — CID 134929071

IUPAC[2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate
SMILESCCCCCCC(O)CS(C)(C)OS(C)(=O)=O
InChIInChI=1S/C11H26O4S2/c1-5-6-7-8-9-11(12)10-16(2,3)15-17(4,13)14/h11-12H,5-10H2,1-4H3
InChIKeyYXDWYZSZYBWKPS-UHFFFAOYSA-N
MW286.46 g/mol
LogP2.27
Rot. Bonds9

About [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate

[2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate (PubChem CID 134929071) has the molecular formula C11H26O4S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate
PubChem CID134929071
Molecular FormulaC11H26O4S2
Molecular Weight286.46 g/mol
Exact Mass286.13
IUPAC Name[2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate
SMILESCCCCCCC(O)CS(C)(C)OS(C)(=O)=O
InChIInChI=1S/C11H26O4S2/c1-5-6-7-8-9-11(12)10-16(2,3)15-17(4,13)14/h11-12H,5-10H2,1-4H3
InChIKeyYXDWYZSZYBWKPS-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate (CID 134929071) is [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate is CCCCCCC(O)CS(C)(C)OS(C)(=O)=O.
What is the InChIKey of [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate?
The InChIKey is YXDWYZSZYBWKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26O4S2/c1-5-6-7-8-9-11(12)10-16(2,3)15-17(4,13)14/h11-12H,5-10H2,1-4H3.
What are the key properties of [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate?
[2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate has a molecular weight of 286.46 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxyoctyl(dimethyl)-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 134929071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).