5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide

C24H22O4S — CID 25256973

IUPAC5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCC1(C(c2ccccc2)c2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C24H22O4S/c1-24(23(20-13-7-3-8-14-20)21-15-9-4-10-16-21)22(18-29(25,26)28-24)27-17-19-11-5-2-6-12-19/h2-16,18,23H,17H2,1H3
InChIKeyKKCHJUYYRCHFIH-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.00
Rot. Bonds6

About 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide

5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide (PubChem CID 25256973) has the molecular formula C24H22O4S and a molecular weight of 406.50 g/mol. Its IUPAC name is 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide
PubChem CID25256973
Molecular FormulaC24H22O4S
Molecular Weight406.50 g/mol
Exact Mass406.12
IUPAC Name5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCC1(C(c2ccccc2)c2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C24H22O4S/c1-24(23(20-13-7-3-8-14-20)21-15-9-4-10-16-21)22(18-29(25,26)28-24)27-17-19-11-5-2-6-12-19/h2-16,18,23H,17H2,1H3
InChIKeyKKCHJUYYRCHFIH-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-Benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide
CID 25257206
5-Benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide
CID 25257207
5-Benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide
CID 25257437
5-Benzyl-4-[(4-bromophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257438
5-Benzyl-5-ethyl-4-(p-tolylmethoxy)oxathiole 2,2-dioxide
CID 25257439
5-Benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257440
5-Benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257441
5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide
CID 25257676
5-Benzyl-4-(cyclohexylmethoxy)-5-ethyl-oxathiole 2,2-dioxide
CID 25257679
5-Benzyl-5-ethyl-4-phenethyloxy-oxathiole 2,2-dioxide
CID 25257680
5-Benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide
CID 25257681
5-Benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide
CID 25257893

Frequently Asked Questions

What is the IUPAC name of 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The IUPAC name of 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide (CID 25256973) is 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The canonical SMILES for 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide is CC1(C(c2ccccc2)c2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1.
What is the InChIKey of 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide?
The InChIKey is KKCHJUYYRCHFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4S/c1-24(23(20-13-7-3-8-14-20)21-15-9-4-10-16-21)22(18-29(25,26)28-24)27-17-19-11-5-2-6-12-19/h2-16,18,23H,17H2,1H3.
What are the key properties of 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide?
5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide has a molecular weight of 406.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-5-methyl-4-phenylmethoxyoxathiole 2,2-dioxide is sourced from PubChem (CID 25256973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).