methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate

C15H20O7S — CID 13195895

IUPACmethyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O7S/c1-10-5-7-11(8-6-10)23(17,18)20-9-12-13(14(16)19-4)22-15(2,3)21-12/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyOBEFCUCGJJERMV-QWHCGFSZSA-N
MW344.39 g/mol
LogP1.39
Rot. Bonds5

About methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate

methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate (PubChem CID 13195895) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate
PubChem CID13195895
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Namemethyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O7S/c1-10-5-7-11(8-6-10)23(17,18)20-9-12-13(14(16)19-4)22-15(2,3)21-12/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyOBEFCUCGJJERMV-QWHCGFSZSA-N
XLogP1.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate (CID 13195895) is methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate?
The InChIKey is OBEFCUCGJJERMV-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20O7S/c1-10-5-7-11(8-6-10)23(17,18)20-9-12-13(14(16)19-4)22-15(2,3)21-12/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 13195895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).