[(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate

C8H18O5S — CID 71609105

IUPAC[(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate
SMILESCOC(OC)[C@@H](C)CCOS(C)(=O)=O
InChIInChI=1S/C8H18O5S/c1-7(8(11-2)12-3)5-6-13-14(4,9)10/h7-8H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyAOQNKRZBXJGOKL-ZETCQYMHSA-N
MW226.29 g/mol
LogP0.61
Rot. Bonds7

About [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate

[(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate (PubChem CID 71609105) has the molecular formula C8H18O5S and a molecular weight of 226.29 g/mol. Its IUPAC name is [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate
PubChem CID71609105
Molecular FormulaC8H18O5S
Molecular Weight226.29 g/mol
Exact Mass226.09
IUPAC Name[(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate
SMILESCOC(OC)[C@@H](C)CCOS(C)(=O)=O
InChIInChI=1S/C8H18O5S/c1-7(8(11-2)12-3)5-6-13-14(4,9)10/h7-8H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyAOQNKRZBXJGOKL-ZETCQYMHSA-N
XLogP0.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoropropyl methanesulfonate
CID 150016360
[(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate
CID 125475581
[(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate
CID 58779151
3,7-dimethyloctyl methanesulfonate
CID 77230634
[(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate
CID 10892715
6-methylheptyl methanesulfonate
CID 59379076
(4-methoxy-3-octadecoxypentyl) methanesulfonate
CID 173396744
1,1,5,5-tetramethoxy-2-methylpentane
CID 3017889
[(4S)-4-methylhexyl] methanesulfonate
CID 57146796
[(3S)-4-chloro-3-hydroxybutyl] methanesulfonate
CID 10910602
[(2R)-2,3-dimethoxypropyl] methanesulfonate
CID 124582874
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate?
The IUPAC name of [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate (CID 71609105) is [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate.
What is the SMILES notation for [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate?
The canonical SMILES for [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate is COC(OC)[C@@H](C)CCOS(C)(=O)=O.
What is the InChIKey of [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate?
The InChIKey is AOQNKRZBXJGOKL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18O5S/c1-7(8(11-2)12-3)5-6-13-14(4,9)10/h7-8H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate?
[(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate has a molecular weight of 226.29 g/mol, XLogP of 0.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 71609105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).