(3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate

C40H32O9S — CID 14078079

IUPAC(3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate
SMILESO=C(OCC1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(46-32)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2
InChIKeyLQHXMOXAHUOIQL-UHFFFAOYSA-N
MW688.75 g/mol
LogP7.04
Rot. Bonds11

About (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate

(3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate (PubChem CID 14078079) has the molecular formula C40H32O9S and a molecular weight of 688.75 g/mol. Its IUPAC name is (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate
PubChem CID14078079
Molecular FormulaC40H32O9S
Molecular Weight688.75 g/mol
Exact Mass688.18
IUPAC Name(3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate
SMILESO=C(OCC1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(46-32)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2
InChIKeyLQHXMOXAHUOIQL-UHFFFAOYSA-N
XLogP7.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 57.04
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 (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate?
The IUPAC name of (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate (CID 14078079) is (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate.
What is the SMILES notation for (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate?
The canonical SMILES for (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate is O=C(OCC1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate?
The InChIKey is LQHXMOXAHUOIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(46-32)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2.
What are the key properties of (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate?
(3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate has a molecular weight of 688.75 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate is sourced from PubChem (CID 14078079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).