(2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate

C15H17F8O8PS — CID 11519513

IUPAC(2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
SMILESCCOP(=O)(OCC)c1cc(OC)ccc1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)F
InChIInChI=1S/C15H17F8O8PS/c1-4-28-32(24,29-5-2)11-8-9(27-3)6-7-10(11)30-33(25,26)15(22,23)14(20,21)31-13(18,19)12(16)17/h6-8,12H,4-5H2,1-3H3
InChIKeyHCVBERRRFBVQGK-UHFFFAOYSA-N
MW540.32 g/mol
LogP4.36
Rot. Bonds13

About (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate

(2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate (PubChem CID 11519513) has the molecular formula C15H17F8O8PS and a molecular weight of 540.32 g/mol. Its IUPAC name is (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name(2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
PubChem CID11519513
Molecular FormulaC15H17F8O8PS
Molecular Weight540.32 g/mol
Exact Mass540.03
IUPAC Name(2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
SMILESCCOP(=O)(OCC)c1cc(OC)ccc1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)F
InChIInChI=1S/C15H17F8O8PS/c1-4-28-32(24,29-5-2)11-8-9(27-3)6-7-10(11)30-33(25,26)15(22,23)14(20,21)31-13(18,19)12(16)17/h6-8,12H,4-5H2,1-3H3
InChIKeyHCVBERRRFBVQGK-UHFFFAOYSA-N
XLogP4.36
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.32
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-diethoxyphosphoryl-4-methoxyaniline
CID 166610106
[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
CID 157202526
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
2-(2-diethoxyphosphoryl-4-methoxyphenyl)-1-phenylethanone
CID 25146988
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169
[2-dimethoxyphosphoryl-4-(4-methylphenyl)phenyl] trifluoromethanesulfonate
CID 18342342
(2-dipropoxyphosphoryl-4-methoxyphenyl)-(4-methoxyphenyl)diazene
CID 102531146
1-[diethoxyphosphoryl(difluoro)methyl]-4-methoxybenzene
CID 15272442
2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
CID 86589678
(4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate
CID 3356438
(1R)-2-diethoxyphosphoryl-2,2-difluoro-1-(4-methoxyphenyl)ethanamine
CID 177387905

Frequently Asked Questions

What is the IUPAC name of (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
The IUPAC name of (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate (CID 11519513) is (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate.
What is the SMILES notation for (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
The canonical SMILES for (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate is CCOP(=O)(OCC)c1cc(OC)ccc1OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)F.
What is the InChIKey of (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
The InChIKey is HCVBERRRFBVQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F8O8PS/c1-4-28-32(24,29-5-2)11-8-9(27-3)6-7-10(11)30-33(25,26)15(22,23)14(20,21)31-13(18,19)12(16)17/h6-8,12H,4-5H2,1-3H3.
What are the key properties of (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
(2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate has a molecular weight of 540.32 g/mol, XLogP of 4.36, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diethoxyphosphoryl-4-methoxyphenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 11519513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).