[(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane

C20H31F2O6PSSi — CID 134980622

IUPAC[(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1CC=C[C@@H](O[Si](C)(C)C)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H31F2O6PSSi/c1-6-26-29(23,27-7-2)20(21,22)17-14-11-15-18(28-31(3,4)5)19(17)30(24,25)16-12-9-8-10-13-16/h8-13,15,17-19H,6-7,14H2,1-5H3/t17-,18+,19+/m0/s1
InChIKeyWRVJHOPFQLEAQB-IPMKNSEASA-N
MW496.59 g/mol
LogP5.48
Rot. Bonds10

About [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane

[(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane (PubChem CID 134980622) has the molecular formula C20H31F2O6PSSi and a molecular weight of 496.59 g/mol. Its IUPAC name is [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane
PubChem CID134980622
Molecular FormulaC20H31F2O6PSSi
Molecular Weight496.59 g/mol
Exact Mass496.13
IUPAC Name[(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1CC=C[C@@H](O[Si](C)(C)C)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H31F2O6PSSi/c1-6-26-29(23,27-7-2)20(21,22)17-14-11-15-18(28-31(3,4)5)19(17)30(24,25)16-12-9-8-10-13-16/h8-13,15,17-19H,6-7,14H2,1-5H3/t17-,18+,19+/m0/s1
InChIKeyWRVJHOPFQLEAQB-IPMKNSEASA-N
XLogP5.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
CID 101171389
[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfonylbenzene
CID 11004127
[(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane
CID 11027949
[(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene
CID 15304875
2-[Diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene
CID 15305265
[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene
CID 15305267
2-[Diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene
CID 100915955

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane?
The IUPAC name of [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane (CID 134980622) is [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane.
What is the SMILES notation for [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane?
The canonical SMILES for [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane is CCOP(=O)(OCC)C(F)(F)[C@H]1CC=C[C@@H](O[Si](C)(C)C)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane?
The InChIKey is WRVJHOPFQLEAQB-IPMKNSEASA-N. The full InChI is InChI=1S/C20H31F2O6PSSi/c1-6-26-29(23,27-7-2)20(21,22)17-14-11-15-18(28-31(3,4)5)19(17)30(24,25)16-12-9-8-10-13-16/h8-13,15,17-19H,6-7,14H2,1-5H3/t17-,18+,19+/m0/s1.
What are the key properties of [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane?
[(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane has a molecular weight of 496.59 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane is sourced from PubChem (CID 134980622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).