[4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane

C25H35FO5SSi — CID 173295188

IUPAC[4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane
SMILESCOc1ccc(COCCC(=C(F)S(=O)(=O)c2ccccc2)C(O[SiH](C)C)C(C)(C)C)cc1
InChIInChI=1S/C25H35FO5SSi/c1-25(2,3)23(31-33(5)6)22(24(26)32(27,28)21-10-8-7-9-11-21)16-17-30-18-19-12-14-20(29-4)15-13-19/h7-15,23,33H,16-18H2,1-6H3
InChIKeyQVWJPVRGEZOQQD-UHFFFAOYSA-N
MW494.70 g/mol
LogP5.67
Rot. Bonds11

About [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane

[4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane (PubChem CID 173295188) has the molecular formula C25H35FO5SSi and a molecular weight of 494.70 g/mol. Its IUPAC name is [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Name[4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane
PubChem CID173295188
Molecular FormulaC25H35FO5SSi
Molecular Weight494.70 g/mol
Exact Mass494.20
IUPAC Name[4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane
SMILESCOc1ccc(COCCC(=C(F)S(=O)(=O)c2ccccc2)C(O[SiH](C)C)C(C)(C)C)cc1
InChIInChI=1S/C25H35FO5SSi/c1-25(2,3)23(31-33(5)6)22(24(26)32(27,28)21-10-8-7-9-11-21)16-17-30-18-19-12-14-20(29-4)15-13-19/h7-15,23,33H,16-18H2,1-6H3
InChIKeyQVWJPVRGEZOQQD-UHFFFAOYSA-N
XLogP5.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane?
The IUPAC name of [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane (CID 173295188) is [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane?
The canonical SMILES for [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane is COc1ccc(COCCC(=C(F)S(=O)(=O)c2ccccc2)C(O[SiH](C)C)C(C)(C)C)cc1.
What is the InChIKey of [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane?
The InChIKey is QVWJPVRGEZOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO5SSi/c1-25(2,3)23(31-33(5)6)22(24(26)32(27,28)21-10-8-7-9-11-21)16-17-30-18-19-12-14-20(29-4)15-13-19/h7-15,23,33H,16-18H2,1-6H3.
What are the key properties of [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane?
[4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane has a molecular weight of 494.70 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(fluoro)methylidene]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethylhexan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 173295188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).