(3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane

C21H31F2O6PS — CID 11049115

IUPAC(3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane
SMILESCCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H31F2O6PS/c1-3-27-30(24,28-4-2)21(22,23)18(16-31(25)17-11-7-5-8-12-17)19-15-26-20(29-19)13-9-6-10-14-20/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3/t18?,19-,31?/m1/s1
InChIKeyHHSQUONANSDCIW-JQMUZSHQSA-N
MW480.51 g/mol
LogP5.35
Rot. Bonds10

About (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane

(3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane (PubChem CID 11049115) has the molecular formula C21H31F2O6PS and a molecular weight of 480.51 g/mol. Its IUPAC name is (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane
PubChem CID11049115
Molecular FormulaC21H31F2O6PS
Molecular Weight480.51 g/mol
Exact Mass480.15
IUPAC Name(3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane
SMILESCCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H31F2O6PS/c1-3-27-30(24,28-4-2)21(22,23)18(16-31(25)17-11-7-5-8-12-17)19-15-26-20(29-19)13-9-6-10-14-20/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3/t18?,19-,31?/m1/s1
InChIKeyHHSQUONANSDCIW-JQMUZSHQSA-N
XLogP5.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(Benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane
CID 101149173
(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
(3S)-3-[(S)-benzenesulfinyl(fluoro)methyl]-1,4-dioxaspiro[4.5]decane
CID 101245566

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane (CID 11049115) is (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane is CCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is HHSQUONANSDCIW-JQMUZSHQSA-N. The full InChI is InChI=1S/C21H31F2O6PS/c1-3-27-30(24,28-4-2)21(22,23)18(16-31(25)17-11-7-5-8-12-17)19-15-26-20(29-19)13-9-6-10-14-20/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3/t18?,19-,31?/m1/s1.
What are the key properties of (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane?
(3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 480.51 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 11049115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).