(10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate

C34H22O4S — CID 139894833

IUPAC(10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate
SMILESO=C(Oc1c2ccccc2c(OC(=O)c2ccccc2)c2cc(Sc3ccccc3)ccc12)c1ccccc1
InChIInChI=1S/C34H22O4S/c35-33(23-12-4-1-5-13-23)37-31-27-18-10-11-19-28(27)32(38-34(36)24-14-6-2-7-15-24)30-22-26(20-21-29(30)31)39-25-16-8-3-9-17-25/h1-22H
InChIKeyYINWANIZDCTIRZ-UHFFFAOYSA-N
MW526.61 g/mol
LogP8.58
Rot. Bonds6

About (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate

(10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate (PubChem CID 139894833) has the molecular formula C34H22O4S and a molecular weight of 526.61 g/mol. Its IUPAC name is (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate.

Molecular Properties

Compound Name(10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate
PubChem CID139894833
Molecular FormulaC34H22O4S
Molecular Weight526.61 g/mol
Exact Mass526.12
IUPAC Name(10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate
SMILESO=C(Oc1c2ccccc2c(OC(=O)c2ccccc2)c2cc(Sc3ccccc3)ccc12)c1ccccc1
InChIInChI=1S/C34H22O4S/c35-33(23-12-4-1-5-13-23)37-31-27-18-10-11-19-28(27)32(38-34(36)24-14-6-2-7-15-24)30-22-26(20-21-29(30)31)39-25-16-8-3-9-17-25/h1-22H
InChIKeyYINWANIZDCTIRZ-UHFFFAOYSA-N
XLogP8.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-Methylnaphthalene-1,4-diyl dibenzoate
CID 75166
Heptanoic acid, 1,1'-(5,10-dihydro-5,10-dioxoanthra(9,1,2-cde)benzo(rst)pentaphene-16,17-diyl) ester
CID 172826
(S)-[1,1'-Binaphthalene]-2,2'-diyl dibenzoate
CID 2063299
Benzoyloxytriphenylene
CID 18935721
[2,6-Difluoro-4-[4-[5-(4-hexylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]phenyl] butanoate
CID 57654725
[3-Phenyl-2-[3-phenyl-1-[4-(trifluoromethyl)benzoyl]oxynaphthalen-2-yl]naphthalen-1-yl] 4-methylbenzoate
CID 89984785
[3-Phenyl-2-[3-phenyl-1-[4-(trifluoromethyl)benzoyl]oxynaphthalen-2-yl]naphthalen-1-yl] 4-(trifluoromethyl)benzoate
CID 89984999
[4-(3,4,5-Trifluorobenzoyl)oxyanthracen-1-yl] 3,4,5-trifluorobenzoate
CID 132153990
[4-(3,4-Difluorobenzoyl)oxyanthracen-1-yl] 2,3,4-trifluorobenzoate
CID 132153994
[4-(2,3-Difluorobenzoyl)oxyanthracen-1-yl] 2,3-difluorobenzoate
CID 132153999
[4-(2,3,4,5-Tetrafluorobenzoyl)oxyanthracen-1-yl] 2,3,4,5-tetrafluorobenzoate
CID 132154006
[4-(2,3,4-Trifluorobenzoyl)oxyanthracen-1-yl] 2,3,4-trifluorobenzoate
CID 132154007

Frequently Asked Questions

What is the IUPAC name of (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate?
The IUPAC name of (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate (CID 139894833) is (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate.
What is the SMILES notation for (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate?
The canonical SMILES for (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate is O=C(Oc1c2ccccc2c(OC(=O)c2ccccc2)c2cc(Sc3ccccc3)ccc12)c1ccccc1.
What is the InChIKey of (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate?
The InChIKey is YINWANIZDCTIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O4S/c35-33(23-12-4-1-5-13-23)37-31-27-18-10-11-19-28(27)32(38-34(36)24-14-6-2-7-15-24)30-22-26(20-21-29(30)31)39-25-16-8-3-9-17-25/h1-22H.
What are the key properties of (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate?
(10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate has a molecular weight of 526.61 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate is sourced from PubChem (CID 139894833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).