(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate

C6H12O5S2 — CID 3098774

IUPAC(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate
SMILESCC1CS(=O)(=O)CC1OS(C)(=O)=O
InChIInChI=1S/C6H12O5S2/c1-5-3-13(9,10)4-6(5)11-12(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyOMCGTFGQRJGNRB-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.60
Rot. Bonds2

About (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate

(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate (PubChem CID 3098774) has the molecular formula C6H12O5S2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate
PubChem CID3098774
Molecular FormulaC6H12O5S2
Molecular Weight228.29 g/mol
Exact Mass228.01
IUPAC Name(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate
SMILESCC1CS(=O)(=O)CC1OS(C)(=O)=O
InChIInChI=1S/C6H12O5S2/c1-5-3-13(9,10)4-6(5)11-12(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyOMCGTFGQRJGNRB-UHFFFAOYSA-N
XLogP-0.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.60
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

[(3S,4S)-4-methyl-1,1-dioxothiolan-3-yl] methanesulfonate
CID 7039170
[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 51411368
[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate
CID 130439491
[(1R,2S)-2-methylcyclohexyl] methanesulfonate
CID 86685285
methane;(4-methyloxolan-3-yl) methanesulfonate
CID 159316160
(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate
CID 155217737
[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] hydrogen sulfate
CID 7567034
(4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
CID 13329888
[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 54191195
(4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate
CID 101451138
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate?
The IUPAC name of (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate (CID 3098774) is (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate.
What is the SMILES notation for (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate?
The canonical SMILES for (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate is CC1CS(=O)(=O)CC1OS(C)(=O)=O.
What is the InChIKey of (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate?
The InChIKey is OMCGTFGQRJGNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S2/c1-5-3-13(9,10)4-6(5)11-12(2,7)8/h5-6H,3-4H2,1-2H3.
What are the key properties of (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate?
(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate has a molecular weight of 228.29 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate is sourced from PubChem (CID 3098774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).