(1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene

C18H23F2O5PS — CID 10873492

IUPAC(1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H23F2O5PS/c1-3-24-26(21,25-4-2)18(19,20)16-13-10-11-14(12-13)17(16)27(22,23)15-8-6-5-7-9-15/h5-11,13-14,16-17H,3-4,12H2,1-2H3/t13-,14+,16+,17+/m1/s1
InChIKeyZRCNBUIFXMIZEQ-OHFALNGGSA-N
MW420.41 g/mol
LogP4.51
Rot. Bonds8

About (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene

(1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 10873492) has the molecular formula C18H23F2O5PS and a molecular weight of 420.41 g/mol. Its IUPAC name is (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene
PubChem CID10873492
Molecular FormulaC18H23F2O5PS
Molecular Weight420.41 g/mol
Exact Mass420.10
IUPAC Name(1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H23F2O5PS/c1-3-24-26(21,25-4-2)18(19,20)16-13-10-11-14(12-13)17(16)27(22,23)15-8-6-5-7-9-15/h5-11,13-14,16-17H,3-4,12H2,1-2H3/t13-,14+,16+,17+/m1/s1
InChIKeyZRCNBUIFXMIZEQ-OHFALNGGSA-N
XLogP4.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.51
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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Related Compounds

(1-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
5-Diethoxyphosphoryl-5-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-2-ene
CID 73824201
[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfonylbenzene
CID 11004127
[2-[Diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfinylbenzene
CID 11058329
[3-(Benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene
CID 11122569
(1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane
CID 15304874
[(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]-3-methylbutyl]sulfinylbenzene
CID 100915954
2-[Diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene
CID 100915955
[2-[Diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfinylbenzene
CID 100915956

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene (CID 10873492) is (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene is CCOP(=O)(OCC)C(F)(F)[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is ZRCNBUIFXMIZEQ-OHFALNGGSA-N. The full InChI is InChI=1S/C18H23F2O5PS/c1-3-24-26(21,25-4-2)18(19,20)16-13-10-11-14(12-13)17(16)27(22,23)15-8-6-5-7-9-15/h5-11,13-14,16-17H,3-4,12H2,1-2H3/t13-,14+,16+,17+/m1/s1.
What are the key properties of (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene?
(1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 420.41 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6R)-5-(benzenesulfonyl)-6-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10873492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).