methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate

C7H12O6S2 — CID 7361246

IUPACmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O6S2/c1-13-7(8)5-15(11,12)6-2-3-14(9,10)4-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyBXIOUILWECCHQC-LURJTMIESA-N
MW256.30 g/mol
LogP-1.24
Rot. Bonds3

About methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate

methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate (PubChem CID 7361246) has the molecular formula C7H12O6S2 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate
PubChem CID7361246
Molecular FormulaC7H12O6S2
Molecular Weight256.30 g/mol
Exact Mass256.01
IUPAC Namemethyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O6S2/c1-13-7(8)5-15(11,12)6-2-3-14(9,10)4-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyBXIOUILWECCHQC-LURJTMIESA-N
XLogP-1.24
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[1-[(1,1-dioxothiolan-3-yl)sulfonylmethyl]cyclopropyl]acetate
CID 107776619
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]acetate
CID 43624219
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]acetate
CID 55005731
methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate
CID 66116046
methyl 2-(azetidin-3-ylsulfonyl)acetate
CID 68602018
methyl 2-(azetidin-3-ylsulfonyl)acetate;hydrochloride
CID 72716317
methyl 2-(3-aminocyclopentyl)sulfonylacetate
CID 64722434
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592
methyl 2-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952441
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoate
CID 43624453
methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate
CID 115536276
1,1-dioxo-N-propan-2-ylthiolane-3-sulfonamide
CID 43827643

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate?
The IUPAC name of methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate (CID 7361246) is methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate is COC(=O)CS(=O)(=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate?
The InChIKey is BXIOUILWECCHQC-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O6S2/c1-13-7(8)5-15(11,12)6-2-3-14(9,10)4-6/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate?
methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate has a molecular weight of 256.30 g/mol, XLogP of -1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfonylacetate is sourced from PubChem (CID 7361246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).