methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate

C14H16O8S — CID 139190053

IUPACmethyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@]1(C)O
InChIInChI=1S/C14H16O8S/c1-8-4-6-9(7-5-8)23(18,19)22-11-13(16)21-10(12(15)20-3)14(11,2)17/h4-7,10-11,17H,1-3H3/t10-,11-,14+/m1/s1
InChIKeyBBUPKEYPLZAYKE-GYSYKLTISA-N
MW344.34 g/mol
LogP-0.08
Rot. Bonds4

About methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate

methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate (PubChem CID 139190053) has the molecular formula C14H16O8S and a molecular weight of 344.34 g/mol. Its IUPAC name is methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate
PubChem CID139190053
Molecular FormulaC14H16O8S
Molecular Weight344.34 g/mol
Exact Mass344.06
IUPAC Namemethyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@]1(C)O
InChIInChI=1S/C14H16O8S/c1-8-4-6-9(7-5-8)23(18,19)22-11-13(16)21-10(12(15)20-3)14(11,2)17/h4-7,10-11,17H,1-3H3/t10-,11-,14+/m1/s1
InChIKeyBBUPKEYPLZAYKE-GYSYKLTISA-N
XLogP-0.08
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
[(3Ar,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 11131668
Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4609541
[(3R,4R)-4-hydroxy-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
CID 10967632
2-(4-Methylphenyl)sulfonyloxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
CID 22079388
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
(3-Methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 13367843
(4-Methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 13680922
2,3,6-tri-O-methyl-4-O-p-toluenesulfonyl-d-glucose
CID 129829588

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate (CID 139190053) is methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate is COC(=O)[C@H]1OC(=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@]1(C)O.
What is the InChIKey of methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate?
The InChIKey is BBUPKEYPLZAYKE-GYSYKLTISA-N. The full InChI is InChI=1S/C14H16O8S/c1-8-4-6-9(7-5-8)23(18,19)22-11-13(16)21-10(12(15)20-3)14(11,2)17/h4-7,10-11,17H,1-3H3/t10-,11-,14+/m1/s1.
What are the key properties of methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate?
methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate has a molecular weight of 344.34 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 139190053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).