(2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate

C26H18O3S2 — CID 54440828

IUPAC(2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate
SMILESO=C(OC(=O)Sc1ccccc1-c1ccccc1)Sc1ccccc1-c1ccccc1
InChIInChI=1S/C26H18O3S2/c27-25(30-23-17-9-7-15-21(23)19-11-3-1-4-12-19)29-26(28)31-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-18H
InChIKeyWNYURLSIEIPRAD-UHFFFAOYSA-N
MW442.56 g/mol
LogP8.16
Rot. Bonds4

About (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate

(2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate (PubChem CID 54440828) has the molecular formula C26H18O3S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate.

Molecular Properties

Compound Name(2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate
PubChem CID54440828
Molecular FormulaC26H18O3S2
Molecular Weight442.56 g/mol
Exact Mass442.07
IUPAC Name(2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate
SMILESO=C(OC(=O)Sc1ccccc1-c1ccccc1)Sc1ccccc1-c1ccccc1
InChIInChI=1S/C26H18O3S2/c27-25(30-23-17-9-7-15-21(23)19-11-3-1-4-12-19)29-26(28)31-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-18H
InChIKeyWNYURLSIEIPRAD-UHFFFAOYSA-N
XLogP8.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate?
The IUPAC name of (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate (CID 54440828) is (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate.
What is the SMILES notation for (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate?
The canonical SMILES for (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate is O=C(OC(=O)Sc1ccccc1-c1ccccc1)Sc1ccccc1-c1ccccc1.
What is the InChIKey of (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate?
The InChIKey is WNYURLSIEIPRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O3S2/c27-25(30-23-17-9-7-15-21(23)19-11-3-1-4-12-19)29-26(28)31-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-18H.
What are the key properties of (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate?
(2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate has a molecular weight of 442.56 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl)sulfanylcarbonyl (2-phenylphenyl)sulfanylformate is sourced from PubChem (CID 54440828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).