[phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

C37H50O5S2Si2 — CID 139709037

IUPAC[phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)Oc1cccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2cccc(O[Si](CC)(CC)CC)c2)c1
InChIInChI=1S/C37H50O5S2Si2/c1-8-45(9-2,10-3)40-32-19-17-23-36(29-32)43(34-21-15-14-16-22-34,42-44(38,39)35-27-25-31(7)26-28-35)37-24-18-20-33(30-37)41-46(11-4,12-5)13-6/h14-30H,8-13H2,1-7H3
InChIKeyDXXXTQCOMMBGET-UHFFFAOYSA-N
MW695.11 g/mol
LogP11.37
Rot. Bonds16

About [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate

[phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139709037) has the molecular formula C37H50O5S2Si2 and a molecular weight of 695.11 g/mol. Its IUPAC name is [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139709037
Molecular FormulaC37H50O5S2Si2
Molecular Weight695.11 g/mol
Exact Mass694.26
IUPAC Name[phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)Oc1cccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2cccc(O[Si](CC)(CC)CC)c2)c1
InChIInChI=1S/C37H50O5S2Si2/c1-8-45(9-2,10-3)40-32-19-17-23-36(29-32)43(34-21-15-14-16-22-34,42-44(38,39)35-27-25-31(7)26-28-35)37-24-18-20-33(30-37)41-46(11-4,12-5)13-6/h14-30H,8-13H2,1-7H3
InChIKeyDXXXTQCOMMBGET-UHFFFAOYSA-N
XLogP11.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.11
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
CID 87459919
CID 172832432
CID 172832432
(triphenyl-λ4-sulfanyl) naphthalene-2-sulfonate
CID 87177204
[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate
CID 57050758
[(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 87537304
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
CID 87459274
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
CID 87491610
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139997928
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481

Frequently Asked Questions

What is the IUPAC name of [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139709037) is [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is CC[Si](CC)(CC)Oc1cccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2cccc(O[Si](CC)(CC)CC)c2)c1.
What is the InChIKey of [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is DXXXTQCOMMBGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O5S2Si2/c1-8-45(9-2,10-3)40-32-19-17-23-36(29-32)43(34-21-15-14-16-22-34,42-44(38,39)35-27-25-31(7)26-28-35)37-24-18-20-33(30-37)41-46(11-4,12-5)13-6/h14-30H,8-13H2,1-7H3.
What are the key properties of [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate?
[phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 695.11 g/mol, XLogP of 11.37, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139709037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).