[3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate

C58H58O13S6 — CID 87494919

IUPAC[3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate
SMILESO=C(OCC(COCC(COC(=O)C(S)c1ccccc1)(COC(=O)C(S)c1ccccc1)COC(=O)C(S)c1ccccc1)(COC(=O)C(S)c1ccccc1)COC(=O)C(S)c1ccccc1)C(S)c1ccccc1
InChIInChI=1S/C58H58O13S6/c59-51(45(72)39-19-7-1-8-20-39)66-33-57(34-67-52(60)46(73)40-21-9-2-10-22-40,35-68-53(61)47(74)41-23-11-3-12-24-41)31-65-32-58(36-69-54(62)48(75)42-25-13-4-14-26-42,37-70-55(63)49(76)43-27-15-5-16-28-43)38-71-56(64)50(77)44-29-17-6-18-30-44/h1-30,45-50,72-77H,31-38H2
InChIKeyTUXREJRMWROJBN-UHFFFAOYSA-N
MW1155.49 g/mol
LogP10.26
Rot. Bonds28

About [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate

[3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate (PubChem CID 87494919) has the molecular formula C58H58O13S6 and a molecular weight of 1155.49 g/mol. Its IUPAC name is [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate.

Molecular Properties

Compound Name[3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate
PubChem CID87494919
Molecular FormulaC58H58O13S6
Molecular Weight1155.49 g/mol
Exact Mass1154.22
IUPAC Name[3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate
SMILESO=C(OCC(COCC(COC(=O)C(S)c1ccccc1)(COC(=O)C(S)c1ccccc1)COC(=O)C(S)c1ccccc1)(COC(=O)C(S)c1ccccc1)COC(=O)C(S)c1ccccc1)C(S)c1ccccc1
InChIInChI=1S/C58H58O13S6/c59-51(45(72)39-19-7-1-8-20-39)66-33-57(34-67-52(60)46(73)40-21-9-2-10-22-40,35-68-53(61)47(74)41-23-11-3-12-24-41)31-65-32-58(36-69-54(62)48(75)42-25-13-4-14-26-42,37-70-55(63)49(76)43-27-15-5-16-28-43)38-71-56(64)50(77)44-29-17-6-18-30-44/h1-30,45-50,72-77H,31-38H2
InChIKeyTUXREJRMWROJBN-UHFFFAOYSA-N
XLogP10.26
TPSA167.03 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001155.49
LogP ≤ 510.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate with MolForge

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Related Compounds

sulfanyl 2-phenyl-2-sulfanylacetate
CID 174405012
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
2-phenyl-2-sulfanylacetamide
CID 19419425
2,2-dimethylpropyl (2R)-2-hydroxy-2-phenylacetate
CID 175069063
benzoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 67584287
2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
CID 162518500
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)
CID 158848214
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate
CID 176825376
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 70595915
2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate
CID 4086856

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate?
The IUPAC name of [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate (CID 87494919) is [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate.
What is the SMILES notation for [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate?
The canonical SMILES for [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate is O=C(OCC(COCC(COC(=O)C(S)c1ccccc1)(COC(=O)C(S)c1ccccc1)COC(=O)C(S)c1ccccc1)(COC(=O)C(S)c1ccccc1)COC(=O)C(S)c1ccccc1)C(S)c1ccccc1.
What is the InChIKey of [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate?
The InChIKey is TUXREJRMWROJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58O13S6/c59-51(45(72)39-19-7-1-8-20-39)66-33-57(34-67-52(60)46(73)40-21-9-2-10-22-40,35-68-53(61)47(74)41-23-11-3-12-24-41)31-65-32-58(36-69-54(62)48(75)42-25-13-4-14-26-42,37-70-55(63)49(76)43-27-15-5-16-28-43)38-71-56(64)50(77)44-29-17-6-18-30-44/h1-30,45-50,72-77H,31-38H2.
What are the key properties of [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate?
[3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate has a molecular weight of 1155.49 g/mol, XLogP of 10.26, 28 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenyl-2-sulfanylacetyl)oxy-2-[[3-(2-phenyl-2-sulfanylacetyl)oxy-2,2-bis[(2-phenyl-2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-phenyl-2-sulfanylacetyl)oxymethyl]propyl] 2-phenyl-2-sulfanylacetate is sourced from PubChem (CID 87494919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).