[(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene

C17H23F2O5PS — CID 15304875

IUPAC[(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1CCC=C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23F2O5PS/c1-3-23-25(20,24-4-2)17(18,19)15-12-8-9-13-16(15)26(21,22)14-10-6-5-7-11-14/h5-7,9-11,13,15-16H,3-4,8,12H2,1-2H3/t15-,16-/m0/s1
InChIKeyGARYZZSXHLHIBP-HOTGVXAUSA-N
MW408.40 g/mol
LogP4.65
Rot. Bonds8

About [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene

[(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene (PubChem CID 15304875) has the molecular formula C17H23F2O5PS and a molecular weight of 408.40 g/mol. Its IUPAC name is [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene
PubChem CID15304875
Molecular FormulaC17H23F2O5PS
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Name[(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1CCC=C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23F2O5PS/c1-3-23-25(20,24-4-2)17(18,19)15-12-8-9-13-16(15)26(21,22)14-10-6-5-7-11-14/h5-7,9-11,13,15-16H,3-4,8,12H2,1-2H3/t15-,16-/m0/s1
InChIKeyGARYZZSXHLHIBP-HOTGVXAUSA-N
XLogP4.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene?
The IUPAC name of [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene (CID 15304875) is [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene.
What is the SMILES notation for [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene?
The canonical SMILES for [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene is CCOP(=O)(OCC)C(F)(F)[C@H]1CCC=C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene?
The InChIKey is GARYZZSXHLHIBP-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23F2O5PS/c1-3-23-25(20,24-4-2)17(18,19)15-12-8-9-13-16(15)26(21,22)14-10-6-5-7-11-14/h5-7,9-11,13,15-16H,3-4,8,12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene?
[(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene has a molecular weight of 408.40 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene is sourced from PubChem (CID 15304875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).