bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

C71H94F6O10S4 — CID 141160663

IUPACbis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESCCCCCCCCOc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)(c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C71H94F6O10S4/c1-5-9-13-17-21-31-55-82-59-39-47-65(48-40-59)88(63-35-27-25-28-36-63,66-49-41-60(42-50-66)83-56-32-22-18-14-10-6-2)86-90(78,79)70(74,75)69(72,73)71(76,77)91(80,81)87-89(64-37-29-26-30-38-64,67-51-43-61(44-52-67)84-57-33-23-19-15-11-7-3)68-53-45-62(46-54-68)85-58-34-24-20-16-12-8-4/h25-30,35-54H,5-24,31-34,55-58H2,1-4H3
InChIKeyGEDUHWYBRBKGAC-UHFFFAOYSA-N
MW1349.78 g/mol
LogP22.25
Rot. Bonds46

About bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate

bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (PubChem CID 141160663) has the molecular formula C71H94F6O10S4 and a molecular weight of 1349.78 g/mol. Its IUPAC name is bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.

Molecular Properties

Compound Namebis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
PubChem CID141160663
Molecular FormulaC71H94F6O10S4
Molecular Weight1349.78 g/mol
Exact Mass1348.56
IUPAC Namebis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
SMILESCCCCCCCCOc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)(c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C71H94F6O10S4/c1-5-9-13-17-21-31-55-82-59-39-47-65(48-40-59)88(63-35-27-25-28-36-63,66-49-41-60(42-50-66)83-56-32-22-18-14-10-6-2)86-90(78,79)70(74,75)69(72,73)71(76,77)91(80,81)87-89(64-37-29-26-30-38-64,67-51-43-61(44-52-67)84-57-33-23-19-15-11-7-3)68-53-45-62(46-54-68)85-58-34-24-20-16-12-8-4/h25-30,35-54H,5-24,31-34,55-58H2,1-4H3
InChIKeyGEDUHWYBRBKGAC-UHFFFAOYSA-N
XLogP22.25
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001349.78
LogP ≤ 522.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate with MolForge

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Related Compounds

(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)-4-pentoxybenzene
CID 88527521
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
pentoxybenzene;undecane
CID 174778179
(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12067461

Frequently Asked Questions

What is the IUPAC name of bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The IUPAC name of bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (CID 141160663) is bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.
What is the SMILES notation for bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The canonical SMILES for bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is CCCCCCCCOc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccc(OCCCCCCCC)cc2)c2ccc(OCCCCCCCC)cc2)(c2ccccc2)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The InChIKey is GEDUHWYBRBKGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H94F6O10S4/c1-5-9-13-17-21-31-55-82-59-39-47-65(48-40-59)88(63-35-27-25-28-36-63,66-49-41-60(42-50-66)83-56-32-22-18-14-10-6-2)86-90(78,79)70(74,75)69(72,73)71(76,77)91(80,81)87-89(64-37-29-26-30-38-64,67-51-43-61(44-52-67)84-57-33-23-19-15-11-7-3)68-53-45-62(46-54-68)85-58-34-24-20-16-12-8-4/h25-30,35-54H,5-24,31-34,55-58H2,1-4H3.
What are the key properties of bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate has a molecular weight of 1349.78 g/mol, XLogP of 22.25, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate is sourced from PubChem (CID 141160663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).