methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate

C14H18O5S — CID 166304082

IUPACmethyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CS(=O)(=O)c2ccccc2C)O1
InChIInChI=1S/C14H18O5S/c1-10-5-3-4-6-13(10)20(16,17)9-11-7-8-12(19-11)14(15)18-2/h3-6,11-12H,7-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyKQWPJMNFUFRBFU-NEPJUHHUSA-N
MW298.36 g/mol
LogP1.49
Rot. Bonds4

About methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate

methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate (PubChem CID 166304082) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate
PubChem CID166304082
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CS(=O)(=O)c2ccccc2C)O1
InChIInChI=1S/C14H18O5S/c1-10-5-3-4-6-13(10)20(16,17)9-11-7-8-12(19-11)14(15)18-2/h3-6,11-12H,7-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyKQWPJMNFUFRBFU-NEPJUHHUSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-5-(hydroxymethyl)oxolane-2-carboxylate
CID 143037549
4-[(2-methylphenyl)sulfonylmethyl]piperidine
CID 96869588
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
methyl 5-[[4-(2-oxopropyl)phenoxy]methyl]oxolane-2-carboxylate
CID 19874542
methyl (2S,5R)-5-[[3-(1-oxo-1λ5-phospholan-1-yl)anilino]methyl]oxolane-2-carboxylate
CID 167937896
2-(2-methylphenyl)sulfonylacetamide
CID 47361891
2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 115461297
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
CID 178202360
methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate
CID 169102226
4-[(2-methylphenyl)sulfonylmethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 122430799
methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate
CID 96581599

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate (CID 166304082) is methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate is COC(=O)[C@@H]1CC[C@H](CS(=O)(=O)c2ccccc2C)O1.
What is the InChIKey of methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate?
The InChIKey is KQWPJMNFUFRBFU-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18O5S/c1-10-5-3-4-6-13(10)20(16,17)9-11-7-8-12(19-11)14(15)18-2/h3-6,11-12H,7-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate?
methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[(2-methylphenyl)sulfonylmethyl]oxolane-2-carboxylate is sourced from PubChem (CID 166304082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).