[2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C38H20F18O6S2 — CID 71519997

IUPAC[2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1-c1ccc(-c2ccccc2-c2ccccc2OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H20F18O6S2/c39-31(40,35(47,48)49)33(43,44)37(53,54)63(57,58)61-29-15-7-5-13-27(29)25-11-3-1-9-23(25)21-17-19-22(20-18-21)24-10-2-4-12-26(24)28-14-6-8-16-30(28)62-64(59,60)38(55,56)34(45,46)32(41,42)36(50,51)52/h1-20H
InChIKeyCMRXCIMEGKNBQS-UHFFFAOYSA-N
MW978.67 g/mol
LogP12.62
Rot. Bonds14

About [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 71519997) has the molecular formula C38H20F18O6S2 and a molecular weight of 978.67 g/mol. Its IUPAC name is [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID71519997
Molecular FormulaC38H20F18O6S2
Molecular Weight978.67 g/mol
Exact Mass978.04
IUPAC Name[2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1-c1ccc(-c2ccccc2-c2ccccc2OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H20F18O6S2/c39-31(40,35(47,48)49)33(43,44)37(53,54)63(57,58)61-29-15-7-5-13-27(29)25-11-3-1-9-23(25)21-17-19-22(20-18-21)24-10-2-4-12-26(24)28-14-6-8-16-30(28)62-64(59,60)38(55,56)34(45,46)32(41,42)36(50,51)52/h1-20H
InChIKeyCMRXCIMEGKNBQS-UHFFFAOYSA-N
XLogP12.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.67
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 71519997) is [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccccc1-c1ccccc1-c1ccc(-c2ccccc2-c2ccccc2OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CMRXCIMEGKNBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F18O6S2/c39-31(40,35(47,48)49)33(43,44)37(53,54)63(57,58)61-29-15-7-5-13-27(29)25-11-3-1-9-23(25)21-17-19-22(20-18-21)24-10-2-4-12-26(24)28-14-6-8-16-30(28)62-64(59,60)38(55,56)34(45,46)32(41,42)36(50,51)52/h1-20H.
What are the key properties of [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 978.67 g/mol, XLogP of 12.62, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[2-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 71519997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).