(1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane

C16H21F2O6PS — CID 15304877

IUPAC(1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1[C@@H]2O[C@@H]2C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21F2O6PS/c1-3-22-25(19,23-4-2)16(17,18)14-13(10-12-15(14)24-12)26(20,21)11-8-6-5-7-9-11/h5-9,12-15H,3-4,10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyIBTLPCXRUAXZHK-LXTVHRRPSA-N
MW410.38 g/mol
LogP3.48
Rot. Bonds8

About (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane

(1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane (PubChem CID 15304877) has the molecular formula C16H21F2O6PS and a molecular weight of 410.38 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane
PubChem CID15304877
Molecular FormulaC16H21F2O6PS
Molecular Weight410.38 g/mol
Exact Mass410.08
IUPAC Name(1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1[C@@H]2O[C@@H]2C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21F2O6PS/c1-3-22-25(19,23-4-2)16(17,18)14-13(10-12-15(14)24-12)26(20,21)11-8-6-5-7-9-11/h5-9,12-15H,3-4,10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyIBTLPCXRUAXZHK-LXTVHRRPSA-N
XLogP3.48
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 15304878
[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene
CID 15305267

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane (CID 15304877) is (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane is CCOP(=O)(OCC)C(F)(F)[C@H]1[C@@H]2O[C@@H]2C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane?
The InChIKey is IBTLPCXRUAXZHK-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H21F2O6PS/c1-3-22-25(19,23-4-2)16(17,18)14-13(10-12-15(14)24-12)26(20,21)11-8-6-5-7-9-11/h5-9,12-15H,3-4,10H2,1-2H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane?
(1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane has a molecular weight of 410.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 15304877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).