[4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C50H56F18O8S2 — CID 102234196

IUPAC[4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCCCC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c2ccc(-c3cc(C(=O)CCCCCCCCCCC)ccc3OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C50H56F18O8S2/c1-3-5-7-9-11-13-15-17-19-21-39(69)35-27-29-41(75-77(71,72)49(65,66)45(55,56)43(51,52)47(59,60)61)37(31-35)33-23-25-34(26-24-33)38-32-36(40(70)22-20-18-16-14-12-10-8-6-4-2)28-30-42(38)76-78(73,74)50(67,68)46(57,58)44(53,54)48(62,63)64/h23-32H,3-22H2,1-2H3
InChIKeyAOKBOVKRUAZUSB-UHFFFAOYSA-N
MW1191.09 g/mol
LogP17.50
Rot. Bonds34

About [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 102234196) has the molecular formula C50H56F18O8S2 and a molecular weight of 1191.09 g/mol. Its IUPAC name is [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID102234196
Molecular FormulaC50H56F18O8S2
Molecular Weight1191.09 g/mol
Exact Mass1190.31
IUPAC Name[4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCCCC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c2ccc(-c3cc(C(=O)CCCCCCCCCCC)ccc3OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C50H56F18O8S2/c1-3-5-7-9-11-13-15-17-19-21-39(69)35-27-29-41(75-77(71,72)49(65,66)45(55,56)43(51,52)47(59,60)61)37(31-35)33-23-25-34(26-24-33)38-32-36(40(70)22-20-18-16-14-12-10-8-6-4-2)28-30-42(38)76-78(73,74)50(67,68)46(57,58)44(53,54)48(62,63)64/h23-32H,3-22H2,1-2H3
InChIKeyAOKBOVKRUAZUSB-UHFFFAOYSA-N
XLogP17.50
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.09
LogP ≤ 517.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

[4-[2-(Trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
CID 56850364
4-Acetyl-2-methylphenyl trifluoromethanesulfonate
CID 21302427
[4-[4-(Trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
CID 22336501
[2-[4-(4-Tert-butylphenyl)benzoyl]phenyl] trifluoromethanesulfonate
CID 101549197
[2-[4-(4-Ethylphenyl)benzoyl]phenyl] trifluoromethanesulfonate
CID 101549198
[4-(4-Acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate
CID 122381992
[4-[1,1,1-Trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate
CID 134951347
[4-Tert-butyl-2-[5-tert-butyl-2-(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
CID 16082228
[1,4-Bis(4-methylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 53392923
[1,4-Bis(4-ethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 53392924
[1,4-Bis(3,5-dimethylphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 53392925
[9,10-Dioxo-1-[4-(trifluoromethyl)phenyl]anthracen-2-yl] trifluoromethanesulfonate
CID 101795264

Frequently Asked Questions

What is the IUPAC name of [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 102234196) is [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCCCCCC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(-c2ccc(-c3cc(C(=O)CCCCCCCCCCC)ccc3OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1.
What is the InChIKey of [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is AOKBOVKRUAZUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F18O8S2/c1-3-5-7-9-11-13-15-17-19-21-39(69)35-27-29-41(75-77(71,72)49(65,66)45(55,56)43(51,52)47(59,60)61)37(31-35)33-23-25-34(26-24-33)38-32-36(40(70)22-20-18-16-14-12-10-8-6-4-2)28-30-42(38)76-78(73,74)50(67,68)46(57,58)44(53,54)48(62,63)64/h23-32H,3-22H2,1-2H3.
What are the key properties of [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1191.09 g/mol, XLogP of 17.50, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-dodecanoyl-2-[4-[5-dodecanoyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)phenyl]phenyl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 102234196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).