(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate

C13H7F11O3S — CID 87625142

IUPAC(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C13H7F11O3S/c1-6-2-4-7(5-3-6)28(25,26)27-13(24)11(20,21)9(16,17)8(14,15)10(18,19)12(13,22)23/h2-5H,1H3
InChIKeyLNGDFNATHGWADF-UHFFFAOYSA-N
MW452.24 g/mol
LogP4.56
Rot. Bonds3

About (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate

(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate (PubChem CID 87625142) has the molecular formula C13H7F11O3S and a molecular weight of 452.24 g/mol. Its IUPAC name is (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate
PubChem CID87625142
Molecular FormulaC13H7F11O3S
Molecular Weight452.24 g/mol
Exact Mass451.99
IUPAC Name(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C13H7F11O3S/c1-6-2-4-7(5-3-6)28(25,26)27-13(24)11(20,21)9(16,17)8(14,15)10(18,19)12(13,22)23/h2-5H,1H3
InChIKeyLNGDFNATHGWADF-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.24
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
CID 21392681
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
(4-methylphenyl)sulfonyl sulfate
CID 23103740
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
CID 172832432
CID 172832432

Frequently Asked Questions

What is the IUPAC name of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate?
The IUPAC name of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate (CID 87625142) is (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate?
The InChIKey is LNGDFNATHGWADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F11O3S/c1-6-2-4-7(5-3-6)28(25,26)27-13(24)11(20,21)9(16,17)8(14,15)10(18,19)12(13,22)23/h2-5H,1H3.
What are the key properties of (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate?
(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate has a molecular weight of 452.24 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87625142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).