1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium

C43H50F2O8S2 — CID 167621300

IUPAC1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium
SMILESCCC(=O)OCC(F)(F)S(=O)(=O)[O-].CCOC(C)Oc1ccc(CC)cc1.CCc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H18O2.C8H10O.C5H8F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2;1-2-7-3-5-8(9)6-4-7;1-2-4(8)12-3-5(6,7)13(9,10)11/h1-15H;6-10H,4-5H2,1-3H3;3-6,9H,2H2,1H3;2-3H2,1H3,(H,9,10,11)/q+1;;;/p-1
InChIKeyMMARVASNJRTSPC-UHFFFAOYSA-M
MW796.99 g/mol
LogP9.82
Rot. Bonds13

About 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium

1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium (PubChem CID 167621300) has the molecular formula C43H50F2O8S2 and a molecular weight of 796.99 g/mol. Its IUPAC name is 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium
PubChem CID167621300
Molecular FormulaC43H50F2O8S2
Molecular Weight796.99 g/mol
Exact Mass796.29
IUPAC Name1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium
SMILESCCC(=O)OCC(F)(F)S(=O)(=O)[O-].CCOC(C)Oc1ccc(CC)cc1.CCc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H18O2.C8H10O.C5H8F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2;1-2-7-3-5-8(9)6-4-7;1-2-4(8)12-3-5(6,7)13(9,10)11/h1-15H;6-10H,4-5H2,1-3H3;3-6,9H,2H2,1H3;2-3H2,1H3,(H,9,10,11)/q+1;;;/p-1
InChIKeyMMARVASNJRTSPC-UHFFFAOYSA-M
XLogP9.82
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.99
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium (CID 167621300) is 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium is CCC(=O)OCC(F)(F)S(=O)(=O)[O-].CCOC(C)Oc1ccc(CC)cc1.CCc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium?
The InChIKey is MMARVASNJRTSPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C12H18O2.C8H10O.C5H8F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-11-6-8-12(9-7-11)14-10(3)13-5-2;1-2-7-3-5-8(9)6-4-7;1-2-4(8)12-3-5(6,7)13(9,10)11/h1-15H;6-10H,4-5H2,1-3H3;3-6,9H,2H2,1H3;2-3H2,1H3,(H,9,10,11)/q+1;;;/p-1.
What are the key properties of 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium?
1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium has a molecular weight of 796.99 g/mol, XLogP of 9.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-propanoyloxyethanesulfonate;1-(1-ethoxyethoxy)-4-ethylbenzene;4-ethylphenol;triphenylsulfanium is sourced from PubChem (CID 167621300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).