[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene

C16H23F2O5PS — CID 15305267

IUPAC[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1CCC[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23F2O5PS/c1-3-22-24(19,23-4-2)16(17,18)14-11-8-12-15(14)25(20,21)13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyDUCWVACSFZFDHY-GJZGRUSLSA-N
MW396.39 g/mol
LogP4.49
Rot. Bonds8

About [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene

[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene (PubChem CID 15305267) has the molecular formula C16H23F2O5PS and a molecular weight of 396.39 g/mol. Its IUPAC name is [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene.

Molecular Properties

Compound Name[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene
PubChem CID15305267
Molecular FormulaC16H23F2O5PS
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC Name[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1CCC[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23F2O5PS/c1-3-22-24(19,23-4-2)16(17,18)14-11-8-12-15(14)25(20,21)13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyDUCWVACSFZFDHY-GJZGRUSLSA-N
XLogP4.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl fluoro(phenylsulfonyl)methylphosphonate
CID 11833843
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene
CID 11035606
(1-Diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
CID 101149171
(1-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
(1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
CID 101171389
[(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane
CID 134980622
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfinylbenzene
CID 10497205
1-(Diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene
CID 54260733
[(3E)-5-diethoxyphosphoryl-5,5-difluoro-2-methylpenta-1,3-dien-3-yl]sulfonylbenzene
CID 141528171
1-(2-Chloro-1-cyclopentylidene-3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonyl-4-methylbenzene
CID 141530150
(1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene
CID 10873492

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene?
The IUPAC name of [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene (CID 15305267) is [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene.
What is the SMILES notation for [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene?
The canonical SMILES for [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene is CCOP(=O)(OCC)C(F)(F)[C@H]1CCC[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene?
The InChIKey is DUCWVACSFZFDHY-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23F2O5PS/c1-3-22-24(19,23-4-2)16(17,18)14-11-8-12-15(14)25(20,21)13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene?
[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene has a molecular weight of 396.39 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene is sourced from PubChem (CID 15305267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).