4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate

C20H42O6S2 — CID 98566307

IUPAC4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
SMILESCCCCCC[C@@H](C)S(=O)(=O)OCCCCOS(=O)(=O)[C@H](C)CCCCCC
InChIInChI=1S/C20H42O6S2/c1-5-7-9-11-15-19(3)27(21,22)25-17-13-14-18-26-28(23,24)20(4)16-12-10-8-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1
InChIKeyPWGDFQHQYGXQCY-WOJBJXKFSA-N
MW442.68 g/mol
LogP5.18
Rot. Bonds19

About 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate

4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate (PubChem CID 98566307) has the molecular formula C20H42O6S2 and a molecular weight of 442.68 g/mol. Its IUPAC name is 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate.

Molecular Properties

Compound Name4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
PubChem CID98566307
Molecular FormulaC20H42O6S2
Molecular Weight442.68 g/mol
Exact Mass442.24
IUPAC Name4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
SMILESCCCCCC[C@@H](C)S(=O)(=O)OCCCCOS(=O)(=O)[C@H](C)CCCCCC
InChIInChI=1S/C20H42O6S2/c1-5-7-9-11-15-19(3)27(21,22)25-17-13-14-18-26-28(23,24)20(4)16-12-10-8-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1
InChIKeyPWGDFQHQYGXQCY-WOJBJXKFSA-N
XLogP5.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

pentadecyl 1-fluorodecane-1-sulfonate
CID 175165524
octadecyl 1-fluoroundecane-1-sulfonate
CID 175528772
lithium;hydride;pentadecyl 1-fluorodecane-1-sulfonate
CID 175360656
bis(7-methyldodecyl) sulfate
CID 140502369
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
azane;propyl pentane-2-sulfonate
CID 174806625
phosphono tridecane-2-sulfonate
CID 175067600
sodium;hydride;propyl 1-aminododecane-1-sulfonate
CID 174664217
tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium
CID 175529449
octadecyl 1-fluorodecane-1-sulfonate;tetraethylazanium
CID 175529132
2-methylsulfonyloctane
CID 121274607
pentyl undecyl sulfate
CID 174900896

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate?
The IUPAC name of 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate (CID 98566307) is 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate.
What is the SMILES notation for 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate?
The canonical SMILES for 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate is CCCCCC[C@@H](C)S(=O)(=O)OCCCCOS(=O)(=O)[C@H](C)CCCCCC.
What is the InChIKey of 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate?
The InChIKey is PWGDFQHQYGXQCY-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H42O6S2/c1-5-7-9-11-15-19(3)27(21,22)25-17-13-14-18-26-28(23,24)20(4)16-12-10-8-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate?
4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate has a molecular weight of 442.68 g/mol, XLogP of 5.18, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate is sourced from PubChem (CID 98566307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).