1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate

C40H42F10O7S2 — CID 140846989

IUPAC1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
SMILESCC(C)C(OC1CC2CC1C1CCCC21)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C40H42F10O7S2/c1-24(2)35(56-34-22-25-21-33(34)32-10-6-9-31(25)32)57-36(38(43,44)45,39(46,47)48)23-55-27-13-17-30(18-14-27)58(28-7-4-3-5-8-28)29-15-11-26(12-16-29)54-20-19-37(41,42)40(49,50)59(51,52)53/h3-5,7-8,11-18,24-25,31-35H,6,9-10,19-23H2,1-2H3
InChIKeyMUZHHYFKFOXCMF-UHFFFAOYSA-N
MW888.88 g/mol
LogP10.41
Rot. Bonds17

About 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate

1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate (PubChem CID 140846989) has the molecular formula C40H42F10O7S2 and a molecular weight of 888.88 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
PubChem CID140846989
Molecular FormulaC40H42F10O7S2
Molecular Weight888.88 g/mol
Exact Mass888.22
IUPAC Name1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
SMILESCC(C)C(OC1CC2CC1C1CCCC21)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C40H42F10O7S2/c1-24(2)35(56-34-22-25-21-33(34)32-10-6-9-31(25)32)57-36(38(43,44)45,39(46,47)48)23-55-27-13-17-30(18-14-27)58(28-7-4-3-5-8-28)29-15-11-26(12-16-29)54-20-19-37(41,42)40(49,50)59(51,52)53/h3-5,7-8,11-18,24-25,31-35H,6,9-10,19-23H2,1-2H3
InChIKeyMUZHHYFKFOXCMF-UHFFFAOYSA-N
XLogP10.41
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.88
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate with MolForge

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Related Compounds

[[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] 1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 140015516
4-[4-[[4-[2-[1-(2-Adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140846973
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonic acid
CID 157367274
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;cyclohexylsulfonyl(trifluoromethylsulfonyl)azanide
CID 157597640
1-Butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;triphenylsulfanium
CID 157783943
2-(1-Adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
CID 158577357
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2,3,4,5-pentafluoro-6-[trifluoromethylperoxysulfanyl(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene
CID 158796777
4-Butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate
CID 159240002
1-Butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium)
CID 159500232
4-[4-[[4-[2-[1-(2-Adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate
CID 159518297
[4-(2-Bicyclo[2.2.1]heptanyloxy)phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoropropane-1-sulfonate
CID 159610964
Bis(trifluoromethylsulfonyl)methylsulfanylperoxy-trifluoromethane;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
CID 159644607

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate (CID 140846989) is 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate is CC(C)C(OC1CC2CC1C1CCCC21)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The InChIKey is MUZHHYFKFOXCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F10O7S2/c1-24(2)35(56-34-22-25-21-33(34)32-10-6-9-31(25)32)57-36(38(43,44)45,39(46,47)48)23-55-27-13-17-30(18-14-27)58(28-7-4-3-5-8-28)29-15-11-26(12-16-29)54-20-19-37(41,42)40(49,50)59(51,52)53/h3-5,7-8,11-18,24-25,31-35H,6,9-10,19-23H2,1-2H3.
What are the key properties of 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 888.88 g/mol, XLogP of 10.41, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 140846989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).