methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate

C19H22O10S — CID 3596585

IUPACmethyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate
SMILESCOC(=O)C1OC(S(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22O10S/c1-10(20)26-14-15(27-11(2)21)17(28-12(3)22)19(29-16(14)18(23)25-4)30(24)13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3
InChIKeyIMFBHVCLJWOSRS-UHFFFAOYSA-N
MW442.44 g/mol
LogP0.49
Rot. Bonds6

About methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate (PubChem CID 3596585) has the molecular formula C19H22O10S and a molecular weight of 442.44 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate
PubChem CID3596585
Molecular FormulaC19H22O10S
Molecular Weight442.44 g/mol
Exact Mass442.09
IUPAC Namemethyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate
SMILESCOC(=O)C1OC(S(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22O10S/c1-10(20)26-14-15(27-11(2)21)17(28-12(3)22)19(29-16(14)18(23)25-4)30(24)13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3
InChIKeyIMFBHVCLJWOSRS-UHFFFAOYSA-N
XLogP0.49
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate (CID 3596585) is methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate is COC(=O)C1OC(S(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate?
The InChIKey is IMFBHVCLJWOSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O10S/c1-10(20)26-14-15(27-11(2)21)17(28-12(3)22)19(29-16(14)18(23)25-4)30(24)13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3.
What are the key properties of methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate has a molecular weight of 442.44 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate is sourced from PubChem (CID 3596585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).