[(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate

C11H16O8S3 — CID 101087874

IUPAC[(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(c2ccsc2)O[C@H]1COS(C)(=O)=O
InChIInChI=1S/C11H16O8S3/c1-21(12,13)16-5-9-10(6-17-22(2,14)15)19-11(18-9)8-3-4-20-7-8/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyNUAXLUQNRDUDMI-UWVGGRQHSA-N
MW372.44 g/mol
LogP0.48
Rot. Bonds7

About [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate

[(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 101087874) has the molecular formula C11H16O8S3 and a molecular weight of 372.44 g/mol. Its IUPAC name is [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID101087874
Molecular FormulaC11H16O8S3
Molecular Weight372.44 g/mol
Exact Mass372.00
IUPAC Name[(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(c2ccsc2)O[C@H]1COS(C)(=O)=O
InChIInChI=1S/C11H16O8S3/c1-21(12,13)16-5-9-10(6-17-22(2,14)15)19-11(18-9)8-3-4-20-7-8/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyNUAXLUQNRDUDMI-UWVGGRQHSA-N
XLogP0.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 101087874) is [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1OC(c2ccsc2)O[C@H]1COS(C)(=O)=O.
What is the InChIKey of [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is NUAXLUQNRDUDMI-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16O8S3/c1-21(12,13)16-5-9-10(6-17-22(2,14)15)19-11(18-9)8-3-4-20-7-8/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 372.44 g/mol, XLogP of 0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-(methylsulfonyloxymethyl)-2-thiophen-3-yl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 101087874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).