1,3-dimethoxypropan-2-yl methanesulfonate

C6H14O5S — CID 22595786

IUPAC1,3-dimethoxypropan-2-yl methanesulfonate
SMILESCOCC(COC)OS(C)(=O)=O
InChIInChI=1S/C6H14O5S/c1-9-4-6(5-10-2)11-12(3,7)8/h6H,4-5H2,1-3H3
InChIKeyFPYFLECMGUTMQO-UHFFFAOYSA-N
MW198.24 g/mol
LogP-0.38
Rot. Bonds6

About 1,3-dimethoxypropan-2-yl methanesulfonate

1,3-dimethoxypropan-2-yl methanesulfonate (PubChem CID 22595786) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is 1,3-dimethoxypropan-2-yl methanesulfonate.

Molecular Properties

Compound Name1,3-dimethoxypropan-2-yl methanesulfonate
PubChem CID22595786
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Name1,3-dimethoxypropan-2-yl methanesulfonate
SMILESCOCC(COC)OS(C)(=O)=O
InChIInChI=1S/C6H14O5S/c1-9-4-6(5-10-2)11-12(3,7)8/h6H,4-5H2,1-3H3
InChIKeyFPYFLECMGUTMQO-UHFFFAOYSA-N
XLogP-0.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxyethyl methanesulfonate
CID 146293
2,3-Butanediol, dimethanesulfonate
CID 99909
1-Methoxypropan-2-yl methanesulfonate
CID 97920
2,3-Epoxypropyl methanesulphonate
CID 110799
Oxolan-3-yl methanesulfonate
CID 15278452
1,2-Bis(methanesulfonyloxy)-propane
CID 319059
1-(Oxiran-2-yl)ethyl methanesulfonate
CID 13978132
[(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] methanesulfonate
CID 134889885
2-Isopropoxyethyl Methanesulfonate
CID 18465045
(2R,3R)-Butanediol bis(methanesulfonate)
CID 71310405
Oxolane-3,4-diyl dimethanesulfonate
CID 325978
[(3S,4S)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate
CID 15046543

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropan-2-yl methanesulfonate?
The IUPAC name of 1,3-dimethoxypropan-2-yl methanesulfonate (CID 22595786) is 1,3-dimethoxypropan-2-yl methanesulfonate.
What is the SMILES notation for 1,3-dimethoxypropan-2-yl methanesulfonate?
The canonical SMILES for 1,3-dimethoxypropan-2-yl methanesulfonate is COCC(COC)OS(C)(=O)=O.
What is the InChIKey of 1,3-dimethoxypropan-2-yl methanesulfonate?
The InChIKey is FPYFLECMGUTMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S/c1-9-4-6(5-10-2)11-12(3,7)8/h6H,4-5H2,1-3H3.
What are the key properties of 1,3-dimethoxypropan-2-yl methanesulfonate?
1,3-dimethoxypropan-2-yl methanesulfonate has a molecular weight of 198.24 g/mol, XLogP of -0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropan-2-yl methanesulfonate is sourced from PubChem (CID 22595786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).