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

C19H27F2O7PS — CID 15304878

IUPAC(3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H27F2O7PS/c1-5-25-29(22,26-6-2)19(20,21)16-15(12-14-17(16)28-18(3,4)27-14)30(23,24)13-10-8-7-9-11-13/h7-11,14-17H,5-6,12H2,1-4H3/t14-,15+,16-,17-/m1/s1
InChIKeyKRZKTKOLMRMCAF-YYIAUSFCSA-N
MW468.46 g/mol
LogP4.23
Rot. Bonds8

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

(3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 15304878) has the molecular formula C19H27F2O7PS and a molecular weight of 468.46 g/mol. Its IUPAC name is (3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID15304878
Molecular FormulaC19H27F2O7PS
Molecular Weight468.46 g/mol
Exact Mass468.12
IUPAC Name(3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCCOP(=O)(OCC)C(F)(F)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H27F2O7PS/c1-5-25-29(22,26-6-2)19(20,21)16-15(12-14-17(16)28-18(3,4)27-14)30(23,24)13-10-8-7-9-11-13/h7-11,14-17H,5-6,12H2,1-4H3/t14-,15+,16-,17-/m1/s1
InChIKeyKRZKTKOLMRMCAF-YYIAUSFCSA-N
XLogP4.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole with MolForge

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Related Compounds

(3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane
CID 11049115
(1S,2R,3S,5R)-3-(benzenesulfonyl)-2-[diethoxyphosphoryl(difluoro)methyl]-6-oxabicyclo[3.1.0]hexane
CID 15304877

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (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) is (3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is CCOP(=O)(OCC)C(F)(F)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is KRZKTKOLMRMCAF-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H27F2O7PS/c1-5-25-29(22,26-6-2)19(20,21)16-15(12-14-17(16)28-18(3,4)27-14)30(23,24)13-10-8-7-9-11-13/h7-11,14-17H,5-6,12H2,1-4H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of (3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
(3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 468.46 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aR)-5-(benzenesulfonyl)-4-[diethoxyphosphoryl(difluoro)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 15304878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).