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

C19H22O11S — CID 3596586

IUPACmethyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate
SMILESCOC(=O)C1OC(S(=O)(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22O11S/c1-10(20)27-14-15(28-11(2)21)17(29-12(3)22)19(30-16(14)18(23)26-4)31(24,25)13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3
InChIKeyVSUAKXKBMSXHEV-UHFFFAOYSA-N
MW458.44 g/mol
LogP0.15
Rot. Bonds6

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

methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate (PubChem CID 3596586) has the molecular formula C19H22O11S and a molecular weight of 458.44 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate
PubChem CID3596586
Molecular FormulaC19H22O11S
Molecular Weight458.44 g/mol
Exact Mass458.09
IUPAC Namemethyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate
SMILESCOC(=O)C1OC(S(=O)(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22O11S/c1-10(20)27-14-15(28-11(2)21)17(29-12(3)22)19(30-16(14)18(23)26-4)31(24,25)13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3
InChIKeyVSUAKXKBMSXHEV-UHFFFAOYSA-N
XLogP0.15
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(benzenesulfonyl)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate (CID 3596586) is methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate is COC(=O)C1OC(S(=O)(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate?
The InChIKey is VSUAKXKBMSXHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O11S/c1-10(20)27-14-15(28-11(2)21)17(29-12(3)22)19(30-16(14)18(23)26-4)31(24,25)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-(benzenesulfonyl)oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate has a molecular weight of 458.44 g/mol, XLogP of 0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate is sourced from PubChem (CID 3596586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).