2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide

C15H19F2O3PS — CID 135010102

IUPAC2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide
SMILESCCOP1(=O)OC(C)(C)C(Sc2ccc(C)cc2)=CC1(F)F
InChIInChI=1S/C15H19F2O3PS/c1-5-19-21(18)15(16,17)10-13(14(3,4)20-21)22-12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3
InChIKeyQXMVKZOZUUZONE-UHFFFAOYSA-N
MW348.35 g/mol
LogP5.60
Rot. Bonds4

About 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide

2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide (PubChem CID 135010102) has the molecular formula C15H19F2O3PS and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide.

Molecular Properties

Compound Name2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide
PubChem CID135010102
Molecular FormulaC15H19F2O3PS
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide
SMILESCCOP1(=O)OC(C)(C)C(Sc2ccc(C)cc2)=CC1(F)F
InChIInChI=1S/C15H19F2O3PS/c1-5-19-21(18)15(16,17)10-13(14(3,4)20-21)22-12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3
InChIKeyQXMVKZOZUUZONE-UHFFFAOYSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.35
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphorothioic acid, O,O-diethyl S-(2-(p-tolylthio)ethyl) ester
CID 24841789
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
(2R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfanylhept-5-en-2-ol
CID 10669921
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
1-Diethoxyphosphorylsulfanyl-4-(trifluoromethyl)benzene
CID 132512507
1-[Diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene
CID 166444638
1-[[Diethoxyphosphoryl(difluoro)methyl]disulfanyl]-4-methylbenzene
CID 176438313
(4-(t-Butylsulfanyl)-benzyl)-phosphonic acid diethyl ester
CID 11726833
1-(Diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
CID 53712658
1-(Diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene
CID 54260733
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene
CID 59609961
[Diethoxyphosphoryl(phenylsulfanyl)methyl]benzene
CID 12863040

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide?
The IUPAC name of 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide (CID 135010102) is 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide.
What is the SMILES notation for 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide?
The canonical SMILES for 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide is CCOP1(=O)OC(C)(C)C(Sc2ccc(C)cc2)=CC1(F)F.
What is the InChIKey of 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide?
The InChIKey is QXMVKZOZUUZONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2O3PS/c1-5-19-21(18)15(16,17)10-13(14(3,4)20-21)22-12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3.
What are the key properties of 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide?
2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide has a molecular weight of 348.35 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2λ5-oxaphosphinine 2-oxide is sourced from PubChem (CID 135010102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).