[4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate

C34H34O4S — CID 4293205

IUPAC[4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(Sc3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H34O4S/c1-33(2,3)25-11-7-23(8-12-25)31(35)37-27-15-19-29(20-16-27)39-30-21-17-28(18-22-30)38-32(36)24-9-13-26(14-10-24)34(4,5)6/h7-22H,1-6H3
InChIKeyCLUUMKCIJNLOMM-UHFFFAOYSA-N
MW538.71 g/mol
LogP8.87
Rot. Bonds6

About [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate

[4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate (PubChem CID 4293205) has the molecular formula C34H34O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate
PubChem CID4293205
Molecular FormulaC34H34O4S
Molecular Weight538.71 g/mol
Exact Mass538.22
IUPAC Name[4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(Sc3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H34O4S/c1-33(2,3)25-11-7-23(8-12-25)31(35)37-27-15-19-29(20-16-27)39-30-21-17-28(18-22-30)38-32(36)24-9-13-26(14-10-24)34(4,5)6/h7-22H,1-6H3
InChIKeyCLUUMKCIJNLOMM-UHFFFAOYSA-N
XLogP8.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate (CID 4293205) is [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc(Sc3ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate?
The InChIKey is CLUUMKCIJNLOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O4S/c1-33(2,3)25-11-7-23(8-12-25)31(35)37-27-15-19-29(20-16-27)39-30-21-17-28(18-22-30)38-32(36)24-9-13-26(14-10-24)34(4,5)6/h7-22H,1-6H3.
What are the key properties of [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate?
[4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate has a molecular weight of 538.71 g/mol, XLogP of 8.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 4293205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).