3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane

C40H40O5S — CID 563133

IUPAC3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESc1ccc(COCC2OC(Sc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C40H40O5S/c1-6-16-31(17-7-1)26-41-30-36-37(42-27-32-18-8-2-9-19-32)38(43-28-33-20-10-3-11-21-33)39(44-29-34-22-12-4-13-23-34)40(45-36)46-35-24-14-5-15-25-35/h1-25,36-40H,26-30H2
InChIKeyIKCMSYGNAFDJNX-UHFFFAOYSA-N
MW632.82 g/mol
LogP8.48
Rot. Bonds15

About 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane

3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (PubChem CID 563133) has the molecular formula C40H40O5S and a molecular weight of 632.82 g/mol. Its IUPAC name is 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.

Molecular Properties

Compound Name3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
PubChem CID563133
Molecular FormulaC40H40O5S
Molecular Weight632.82 g/mol
Exact Mass632.26
IUPAC Name3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
SMILESc1ccc(COCC2OC(Sc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C40H40O5S/c1-6-16-31(17-7-1)26-41-30-36-37(42-27-32-18-8-2-9-19-32)38(43-28-33-20-10-3-11-21-33)39(44-29-34-22-12-4-13-23-34)40(45-36)46-35-24-14-5-15-25-35/h1-25,36-40H,26-30H2
InChIKeyIKCMSYGNAFDJNX-UHFFFAOYSA-N
XLogP8.48
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.82
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The IUPAC name of 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane (CID 563133) is 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane.
What is the SMILES notation for 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The canonical SMILES for 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is c1ccc(COCC2OC(Sc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
The InChIKey is IKCMSYGNAFDJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O5S/c1-6-16-31(17-7-1)26-41-30-36-37(42-27-32-18-8-2-9-19-32)38(43-28-33-20-10-3-11-21-33)39(44-29-34-22-12-4-13-23-34)40(45-36)46-35-24-14-5-15-25-35/h1-25,36-40H,26-30H2.
What are the key properties of 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane?
3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane has a molecular weight of 632.82 g/mol, XLogP of 8.48, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane is sourced from PubChem (CID 563133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).