2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid

C14H8F12O5S — CID 53432502

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H8F12O5S/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30/h1-4,9H,5H2,(H,28,29,30)
InChIKeyQHMPIVAEBDCRKE-UHFFFAOYSA-N
MW516.26 g/mol
LogP4.53
Rot. Bonds9

About 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid

2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid (PubChem CID 53432502) has the molecular formula C14H8F12O5S and a molecular weight of 516.26 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid
PubChem CID53432502
Molecular FormulaC14H8F12O5S
Molecular Weight516.26 g/mol
Exact Mass515.99
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H8F12O5S/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30/h1-4,9H,5H2,(H,28,29,30)
InChIKeyQHMPIVAEBDCRKE-UHFFFAOYSA-N
XLogP4.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid (CID 53432502) is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid?
The InChIKey is QHMPIVAEBDCRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F12O5S/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30/h1-4,9H,5H2,(H,28,29,30).
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid?
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid has a molecular weight of 516.26 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 53432502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).