[4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate

C22H23O4PS2 — CID 89473192

IUPAC[4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate
SMILESCC(C)(C)c1cc(S)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(S)c1
InChIInChI=1S/C22H23O4PS2/c1-22(2,3)16-14-19(28)21(20(29)15-16)26-27(23,24-17-10-6-4-7-11-17)25-18-12-8-5-9-13-18/h4-15,28-29H,1-3H3
InChIKeyWTDADQOZNCVDDL-UHFFFAOYSA-N
MW446.53 g/mol
LogP7.21
Rot. Bonds6

About [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate

[4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate (PubChem CID 89473192) has the molecular formula C22H23O4PS2 and a molecular weight of 446.53 g/mol. Its IUPAC name is [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate.

Molecular Properties

Compound Name[4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate
PubChem CID89473192
Molecular FormulaC22H23O4PS2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC Name[4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate
SMILESCC(C)(C)c1cc(S)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(S)c1
InChIInChI=1S/C22H23O4PS2/c1-22(2,3)16-14-19(28)21(20(29)15-16)26-27(23,24-17-10-6-4-7-11-17)25-18-12-8-5-9-13-18/h4-15,28-29H,1-3H3
InChIKeyWTDADQOZNCVDDL-UHFFFAOYSA-N
XLogP7.21
TPSA44.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate?
The IUPAC name of [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate (CID 89473192) is [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate.
What is the SMILES notation for [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate?
The canonical SMILES for [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate is CC(C)(C)c1cc(S)c(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(S)c1.
What is the InChIKey of [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate?
The InChIKey is WTDADQOZNCVDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O4PS2/c1-22(2,3)16-14-19(28)21(20(29)15-16)26-27(23,24-17-10-6-4-7-11-17)25-18-12-8-5-9-13-18/h4-15,28-29H,1-3H3.
What are the key properties of [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate?
[4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate has a molecular weight of 446.53 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate is sourced from PubChem (CID 89473192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).