5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide

C19H18Cl2O4S — CID 25257897

IUPAC5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2O4S/c1-2-19(11-14-6-4-3-5-7-14)18(13-26(22,23)25-19)24-12-15-8-9-16(20)17(21)10-15/h3-10,13H,2,11-12H2,1H3
InChIKeyHPPNAVDAMDKUHW-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.10
Rot. Bonds6

About 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide

5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide (PubChem CID 25257897) has the molecular formula C19H18Cl2O4S and a molecular weight of 413.32 g/mol. Its IUPAC name is 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
PubChem CID25257897
Molecular FormulaC19H18Cl2O4S
Molecular Weight413.32 g/mol
Exact Mass412.03
IUPAC Name5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2O4S/c1-2-19(11-14-6-4-3-5-7-14)18(13-26(22,23)25-19)24-12-15-8-9-16(20)17(21)10-15/h3-10,13H,2,11-12H2,1H3
InChIKeyHPPNAVDAMDKUHW-UHFFFAOYSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.10
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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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide (CID 25257897) is 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The InChIKey is HPPNAVDAMDKUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O4S/c1-2-19(11-14-6-4-3-5-7-14)18(13-26(22,23)25-19)24-12-15-8-9-16(20)17(21)10-15/h3-10,13H,2,11-12H2,1H3.
What are the key properties of 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide has a molecular weight of 413.32 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[(3,4-dichlorophenyl)methoxy]-5-ethyloxathiole 2,2-dioxide is sourced from PubChem (CID 25257897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).