3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one

C30H25FO4S — CID 10228791

IUPAC3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one
SMILESO=C1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1(F)S(=O)c1ccccc1
InChIInChI=1S/C30H25FO4S/c31-29(36(33)27-19-11-4-12-20-27)21-26(35-28(29)32)22-34-30(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,26H,21-22H2
InChIKeyPQANLDWYSKKQIK-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.78
Rot. Bonds8

About 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one

3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one (PubChem CID 10228791) has the molecular formula C30H25FO4S and a molecular weight of 500.59 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one.

Molecular Properties

Compound Name3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one
PubChem CID10228791
Molecular FormulaC30H25FO4S
Molecular Weight500.59 g/mol
Exact Mass500.15
IUPAC Name3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one
SMILESO=C1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1(F)S(=O)c1ccccc1
InChIInChI=1S/C30H25FO4S/c31-29(36(33)27-19-11-4-12-20-27)21-26(35-28(29)32)22-34-30(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,26H,21-22H2
InChIKeyPQANLDWYSKKQIK-UHFFFAOYSA-N
XLogP5.78
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 ≤ 55.78
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 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one?
The IUPAC name of 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one (CID 10228791) is 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one.
What is the SMILES notation for 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one?
The canonical SMILES for 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one is O=C1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1(F)S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one?
The InChIKey is PQANLDWYSKKQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FO4S/c31-29(36(33)27-19-11-4-12-20-27)21-26(35-28(29)32)22-34-30(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,26H,21-22H2.
What are the key properties of 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one?
3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one has a molecular weight of 500.59 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-3-fluoro-5-(trityloxymethyl)oxolan-2-one is sourced from PubChem (CID 10228791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).