(1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane

C18H25F2O5PS — CID 15304874

IUPAC(1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H25F2O5PS/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/h5-9,13-14,16-17H,3-4,10-12H2,1-2H3/t13-,14+,16+,17+/m1/s1
InChIKeyDRVBWTLVGBQWSE-OHFALNGGSA-N
MW422.43 g/mol
LogP4.73
Rot. Bonds8

About (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane

(1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane (PubChem CID 15304874) has the molecular formula C18H25F2O5PS and a molecular weight of 422.43 g/mol. Its IUPAC name is (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane
PubChem CID15304874
Molecular FormulaC18H25F2O5PS
Molecular Weight422.43 g/mol
Exact Mass422.11
IUPAC Name(1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H25F2O5PS/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/h5-9,13-14,16-17H,3-4,10-12H2,1-2H3/t13-,14+,16+,17+/m1/s1
InChIKeyDRVBWTLVGBQWSE-OHFALNGGSA-N
XLogP4.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane (CID 15304874) is (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane is CCOP(=O)(OCC)C(F)(F)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane?
The InChIKey is DRVBWTLVGBQWSE-OHFALNGGSA-N. The full InChI is InChI=1S/C18H25F2O5PS/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/h5-9,13-14,16-17H,3-4,10-12H2,1-2H3/t13-,14+,16+,17+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane?
(1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane has a molecular weight of 422.43 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 15304874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).