1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid

C30H22F4O4S — CID 59724384

IUPAC1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid
SMILESCc1ccc2c(c1)-c1cc(OC(F)(F)C(F)(F)S(=O)(=O)O)ccc1C21c2cc(C)ccc2-c2ccc(C)cc21
InChIInChI=1S/C30H22F4O4S/c1-16-6-10-24-22(12-16)23-15-19(38-29(31,32)30(33,34)39(35,36)37)7-11-25(23)28(24)26-13-17(2)4-8-20(26)21-9-5-18(3)14-27(21)28/h4-15H,1-3H3,(H,35,36,37)
InChIKeyVDYOXSXSEMZIPD-UHFFFAOYSA-N
MW554.56 g/mol
LogP7.41
Rot. Bonds4

About 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid (PubChem CID 59724384) has the molecular formula C30H22F4O4S and a molecular weight of 554.56 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid
PubChem CID59724384
Molecular FormulaC30H22F4O4S
Molecular Weight554.56 g/mol
Exact Mass554.12
IUPAC Name1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid
SMILESCc1ccc2c(c1)-c1cc(OC(F)(F)C(F)(F)S(=O)(=O)O)ccc1C21c2cc(C)ccc2-c2ccc(C)cc21
InChIInChI=1S/C30H22F4O4S/c1-16-6-10-24-22(12-16)23-15-19(38-29(31,32)30(33,34)39(35,36)37)7-11-25(23)28(24)26-13-17(2)4-8-20(26)21-9-5-18(3)14-27(21)28/h4-15H,1-3H3,(H,35,36,37)
InChIKeyVDYOXSXSEMZIPD-UHFFFAOYSA-N
XLogP7.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 57.41
H-Bond Donors ≤ 51
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 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid (CID 59724384) is 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid is Cc1ccc2c(c1)-c1cc(OC(F)(F)C(F)(F)S(=O)(=O)O)ccc1C21c2cc(C)ccc2-c2ccc(C)cc21.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid?
The InChIKey is VDYOXSXSEMZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4O4S/c1-16-6-10-24-22(12-16)23-15-19(38-29(31,32)30(33,34)39(35,36)37)7-11-25(23)28(24)26-13-17(2)4-8-20(26)21-9-5-18(3)14-27(21)28/h4-15H,1-3H3,(H,35,36,37).
What are the key properties of 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid has a molecular weight of 554.56 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[(2',6,7'-trimethyl-9,9'-spirobi[fluorene]-3-yl)oxy]ethanesulfonic acid is sourced from PubChem (CID 59724384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).