5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one

C30H25FO4S — CID 70241691

IUPAC5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one
SMILESO=C1COC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)(S(=O)c2ccccc2)C1F
InChIInChI=1S/C30H25FO4S/c31-28-27(32)21-34-29(28,36(33)26-19-11-4-12-20-26)22-35-30(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,28H,21-22H2
InChIKeyARJVUFJFANPYDO-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.44
Rot. Bonds8

About 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one

5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one (PubChem CID 70241691) has the molecular formula C30H25FO4S and a molecular weight of 500.59 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one.

Molecular Properties

Compound Name5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one
PubChem CID70241691
Molecular FormulaC30H25FO4S
Molecular Weight500.59 g/mol
Exact Mass500.15
IUPAC Name5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one
SMILESO=C1COC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)(S(=O)c2ccccc2)C1F
InChIInChI=1S/C30H25FO4S/c31-28-27(32)21-34-29(28,36(33)26-19-11-4-12-20-26)22-35-30(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,28H,21-22H2
InChIKeyARJVUFJFANPYDO-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one?
The IUPAC name of 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one (CID 70241691) is 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one.
What is the SMILES notation for 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one?
The canonical SMILES for 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one is O=C1COC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)(S(=O)c2ccccc2)C1F.
What is the InChIKey of 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one?
The InChIKey is ARJVUFJFANPYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FO4S/c31-28-27(32)21-34-29(28,36(33)26-19-11-4-12-20-26)22-35-30(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,28H,21-22H2.
What are the key properties of 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one?
5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one has a molecular weight of 500.59 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-4-fluoro-5-(trityloxymethyl)oxolan-3-one is sourced from PubChem (CID 70241691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).