2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane

C7H11ClF3O3PS — CID 14579046

IUPAC2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane
SMILESCCOP(=O)(OC1CC(F)(F)C1(F)Cl)SC
InChIInChI=1S/C7H11ClF3O3PS/c1-3-13-15(12,16-2)14-5-4-6(9,10)7(5,8)11/h5H,3-4H2,1-2H3
InChIKeyPKJNSDNAMYEJEC-UHFFFAOYSA-N
MW298.65 g/mol
LogP3.82
Rot. Bonds5

About 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane

2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane (PubChem CID 14579046) has the molecular formula C7H11ClF3O3PS and a molecular weight of 298.65 g/mol. Its IUPAC name is 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane.

Molecular Properties

Compound Name2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane
PubChem CID14579046
Molecular FormulaC7H11ClF3O3PS
Molecular Weight298.65 g/mol
Exact Mass297.98
IUPAC Name2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane
SMILESCCOP(=O)(OC1CC(F)(F)C1(F)Cl)SC
InChIInChI=1S/C7H11ClF3O3PS/c1-3-13-15(12,16-2)14-5-4-6(9,10)7(5,8)11/h5H,3-4H2,1-2H3
InChIKeyPKJNSDNAMYEJEC-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.65
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate
CID 101225251
(3S)-3-ethoxy-1,1,2,2-tetrafluorocyclobutane
CID 174329394
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
(3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol
CID 11485387
2-chloro-3-ethoxy-2-methylcyclobutan-1-one
CID 130038321
2-diethoxyphosphoryl-2-methylcyclohexan-1-one
CID 11791525
5-benzyl-3-diethoxyphosphoryl-3-methyloxolan-2-one
CID 24766405
2,2,4,4-tetrachloro-3-ethoxycyclobutan-1-one
CID 178075114
cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
CID 23173070
2-chloro-1,1,2-trifluoro-3-(1,1,2,2-tetrafluorobutyl)cyclobutane
CID 556598
(1-diethoxyphosphoryl-2-methylidenecyclopropyl)phosphonic acid
CID 22212406
1,1-bis(diethoxyphosphoryl)-3-methyl-4-methylidenecyclopentane
CID 102483175

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane?
The IUPAC name of 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane (CID 14579046) is 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane.
What is the SMILES notation for 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane?
The canonical SMILES for 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane is CCOP(=O)(OC1CC(F)(F)C1(F)Cl)SC.
What is the InChIKey of 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane?
The InChIKey is PKJNSDNAMYEJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3O3PS/c1-3-13-15(12,16-2)14-5-4-6(9,10)7(5,8)11/h5H,3-4H2,1-2H3.
What are the key properties of 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane?
2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane has a molecular weight of 298.65 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[ethoxy(methylsulfanyl)phosphoryl]oxy-1,1,2-trifluorocyclobutane is sourced from PubChem (CID 14579046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).