[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate

C8H18O6S2 — CID 124927583

IUPAC[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C8H18O6S2/c1-7(14-16(5,11)12)8(2,3)6-13-15(4,9)10/h7H,6H2,1-5H3/t7-/m0/s1
InChIKeyRKUCOAXJFMLYFB-ZETCQYMHSA-N
MW274.36 g/mol
LogP0.35
Rot. Bonds6

About [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate

[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate (PubChem CID 124927583) has the molecular formula C8H18O6S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate
PubChem CID124927583
Molecular FormulaC8H18O6S2
Molecular Weight274.36 g/mol
Exact Mass274.05
IUPAC Name[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C8H18O6S2/c1-7(14-16(5,11)12)8(2,3)6-13-15(4,9)10/h7H,6H2,1-5H3/t7-/m0/s1
InChIKeyRKUCOAXJFMLYFB-ZETCQYMHSA-N
XLogP0.35
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate
CID 168838894
[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
CID 131856273
[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
CID 89330129
3,3,4,4-tetrafluorobutan-2-yl methanesulfonate
CID 150953527
3-methylpentan-2-yl methanesulfonate
CID 89448678
2-butan-2-yloxypropyl methanesulfonate
CID 118371475
(3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate
CID 10858352
3-ethylpentan-2-yl methanesulfonate
CID 91373609
2-propan-2-yloxybutyl methanesulfonate
CID 160973482
[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
CID 98041542
(3-cyano-2,2-dimethylpropyl) methanesulfonate
CID 135391219
2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate
CID 59271065

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate?
The IUPAC name of [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate (CID 124927583) is [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate.
What is the SMILES notation for [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate?
The canonical SMILES for [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate is C[C@H](OS(C)(=O)=O)C(C)(C)COS(C)(=O)=O.
What is the InChIKey of [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate?
The InChIKey is RKUCOAXJFMLYFB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18O6S2/c1-7(14-16(5,11)12)8(2,3)6-13-15(4,9)10/h7H,6H2,1-5H3/t7-/m0/s1.
What are the key properties of [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate?
[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate has a molecular weight of 274.36 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate is sourced from PubChem (CID 124927583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).