2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate

C19H16F6O6S2-2 — CID 71431241

IUPAC2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(CC(F)(F)C(F)(F)C(F)(F)Cc2cc(C)ccc2S(=O)(=O)[O-])c1
InChIInChI=1S/C19H18F6O6S2/c1-11-3-5-15(32(26,27)28)13(7-11)9-17(20,21)19(24,25)18(22,23)10-14-8-12(2)4-6-16(14)33(29,30)31/h3-8H,9-10H2,1-2H3,(H,26,27,28)(H,29,30,31)/p-2
InChIKeyNUQDMSWLMWGMGB-UHFFFAOYSA-L
MW518.45 g/mol
LogP3.80
Rot. Bonds8

About 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate

2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate (PubChem CID 71431241) has the molecular formula C19H16F6O6S2-2 and a molecular weight of 518.45 g/mol. Its IUPAC name is 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate
PubChem CID71431241
Molecular FormulaC19H16F6O6S2-2
Molecular Weight518.45 g/mol
Exact Mass518.03
IUPAC Name2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(CC(F)(F)C(F)(F)C(F)(F)Cc2cc(C)ccc2S(=O)(=O)[O-])c1
InChIInChI=1S/C19H18F6O6S2/c1-11-3-5-15(32(26,27)28)13(7-11)9-17(20,21)19(24,25)18(22,23)10-14-8-12(2)4-6-16(14)33(29,30)31/h3-8H,9-10H2,1-2H3,(H,26,27,28)(H,29,30,31)/p-2
InChIKeyNUQDMSWLMWGMGB-UHFFFAOYSA-L
XLogP3.80
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate?
The IUPAC name of 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate (CID 71431241) is 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate?
The canonical SMILES for 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(CC(F)(F)C(F)(F)C(F)(F)Cc2cc(C)ccc2S(=O)(=O)[O-])c1.
What is the InChIKey of 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate?
The InChIKey is NUQDMSWLMWGMGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H18F6O6S2/c1-11-3-5-15(32(26,27)28)13(7-11)9-17(20,21)19(24,25)18(22,23)10-14-8-12(2)4-6-16(14)33(29,30)31/h3-8H,9-10H2,1-2H3,(H,26,27,28)(H,29,30,31)/p-2.
What are the key properties of 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate?
2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate has a molecular weight of 518.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 71431241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).