3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid

C14H10F10O5S — CID 156636015

IUPAC3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(=O)O)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H10F10O5S/c1-9(15,16)11(17,18)13(21,22)14(23,24)12(19,20)10(8(25)26,30(27,28)29)7-5-3-2-4-6-7/h2-6H,1H3,(H,25,26)(H,27,28,29)
InChIKeyVCNBAORRTXKEEM-UHFFFAOYSA-N
MW480.28 g/mol
LogP4.05
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid

3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid (PubChem CID 156636015) has the molecular formula C14H10F10O5S and a molecular weight of 480.28 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid
PubChem CID156636015
Molecular FormulaC14H10F10O5S
Molecular Weight480.28 g/mol
Exact Mass480.01
IUPAC Name3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(=O)O)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H10F10O5S/c1-9(15,16)11(17,18)13(21,22)14(23,24)12(19,20)10(8(25)26,30(27,28)29)7-5-3-2-4-6-7/h2-6H,1H3,(H,25,26)(H,27,28,29)
InChIKeyVCNBAORRTXKEEM-UHFFFAOYSA-N
XLogP4.05
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid (CID 156636015) is 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(=O)O)(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid?
The InChIKey is VCNBAORRTXKEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F10O5S/c1-9(15,16)11(17,18)13(21,22)14(23,24)12(19,20)10(8(25)26,30(27,28)29)7-5-3-2-4-6-7/h2-6H,1H3,(H,25,26)(H,27,28,29).
What are the key properties of 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid?
3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid has a molecular weight of 480.28 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7-decafluoro-2-phenyl-2-sulfooctanoic acid is sourced from PubChem (CID 156636015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).