[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate

C22H18O4S2 — CID 132510900

IUPAC[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(SC)cc3)cc2)cc1
InChIInChI=1S/C22H18O4S2/c1-27-19-11-3-15(4-12-19)21(23)25-17-7-9-18(10-8-17)26-22(24)16-5-13-20(28-2)14-6-16/h3-14H,1-2H3
InChIKeyOKTWMCMFJXCQDQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.57
Rot. Bonds6

About [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate

[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate (PubChem CID 132510900) has the molecular formula C22H18O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
PubChem CID132510900
Molecular FormulaC22H18O4S2
Molecular Weight410.52 g/mol
Exact Mass410.06
IUPAC Name[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(SC)cc3)cc2)cc1
InChIInChI=1S/C22H18O4S2/c1-27-19-11-3-15(4-12-19)21(23)25-17-7-9-18(10-8-17)26-22(24)16-5-13-20(28-2)14-6-16/h3-14H,1-2H3
InChIKeyOKTWMCMFJXCQDQ-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
CID 2060863
(7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate
CID 169489337
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
[3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate
CID 78864401
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylsulfanylphenyl)phenyl] acetate
CID 143021486
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate?
The IUPAC name of [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate (CID 132510900) is [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(SC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate?
The InChIKey is OKTWMCMFJXCQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4S2/c1-27-19-11-3-15(4-12-19)21(23)25-17-7-9-18(10-8-17)26-22(24)16-5-13-20(28-2)14-6-16/h3-14H,1-2H3.
What are the key properties of [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate?
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate has a molecular weight of 410.52 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 132510900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).