3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C35H35F6O6S- — CID 176635068

IUPAC3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCCCCCCCCOc1ccccc1C1C2c3ccccc3C(c3ccccc32)C1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H36F6O6S/c1-2-3-4-5-6-13-20-46-27-19-12-11-18-26(27)30-28-22-14-7-9-16-24(22)29(25-17-10-8-15-23(25)28)31(30)32(42)47-33(34(36,37)38,35(39,40)41)21-48(43,44)45/h7-12,14-19,28-31H,2-6,13,20-21H2,1H3,(H,43,44,45)/p-1
InChIKeyZZZDMXPTBJZBJX-UHFFFAOYSA-M
MW697.71 g/mol
LogP8.37
Rot. Bonds13

About 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 176635068) has the molecular formula C35H35F6O6S- and a molecular weight of 697.71 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID176635068
Molecular FormulaC35H35F6O6S-
Molecular Weight697.71 g/mol
Exact Mass697.21
IUPAC Name3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCCCCCCCCOc1ccccc1C1C2c3ccccc3C(c3ccccc32)C1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H36F6O6S/c1-2-3-4-5-6-13-20-46-27-19-12-11-18-26(27)30-28-22-14-7-9-16-24(22)29(25-17-10-8-15-23(25)28)31(30)32(42)47-33(34(36,37)38,35(39,40)41)21-48(43,44)45/h7-12,14-19,28-31H,2-6,13,20-21H2,1H3,(H,43,44,45)/p-1
InChIKeyZZZDMXPTBJZBJX-UHFFFAOYSA-M
XLogP8.37
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.71
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate with MolForge

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Related Compounds

2-decanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854784
methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
CID 139612521
4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate
CID 176879614
2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone
CID 83952477
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854859
2-octadecoxybenzenesulfonic acid
CID 154123523
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
magnesium bis(2-decoxybenzoate)
CID 70413847
2-octoxyaniline
CID 14747235
2-tridecoxyphenol
CID 67178320

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 176635068) is 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is CCCCCCCCOc1ccccc1C1C2c3ccccc3C(c3ccccc32)C1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is ZZZDMXPTBJZBJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H36F6O6S/c1-2-3-4-5-6-13-20-46-27-19-12-11-18-26(27)30-28-22-14-7-9-16-24(22)29(25-17-10-8-15-23(25)28)31(30)32(42)47-33(34(36,37)38,35(39,40)41)21-48(43,44)45/h7-12,14-19,28-31H,2-6,13,20-21H2,1H3,(H,43,44,45)/p-1.
What are the key properties of 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 697.71 g/mol, XLogP of 8.37, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[16-(2-octoxyphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 176635068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).