1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate

C22H23F3IO7S- — CID 172504918

IUPAC1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C1(OCc4cccc(I)c4O1)C(C3)C2
InChIInChI=1S/C22H24F3IO7S/c23-17(22(24,25)34(28,29)30)4-5-31-19(27)20-8-12-6-14(9-20)21(15(7-12)10-20)32-11-13-2-1-3-16(26)18(13)33-21/h1-3,12,14-15,17H,4-11H2,(H,28,29,30)/p-1
InChIKeyMGESXWWZIXWMBD-UHFFFAOYSA-M
MW615.38 g/mol
LogP4.13
Rot. Bonds6

About 1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate

1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate (PubChem CID 172504918) has the molecular formula C22H23F3IO7S- and a molecular weight of 615.38 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate
PubChem CID172504918
Molecular FormulaC22H23F3IO7S-
Molecular Weight615.38 g/mol
Exact Mass615.02
IUPAC Name1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C1(OCc4cccc(I)c4O1)C(C3)C2
InChIInChI=1S/C22H24F3IO7S/c23-17(22(24,25)34(28,29)30)4-5-31-19(27)20-8-12-6-14(9-20)21(15(7-12)10-20)32-11-13-2-1-3-16(26)18(13)33-21/h1-3,12,14-15,17H,4-11H2,(H,28,29,30)/p-1
InChIKeyMGESXWWZIXWMBD-UHFFFAOYSA-M
XLogP4.13
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate (CID 172504918) is 1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate is O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C1(OCc4cccc(I)c4O1)C(C3)C2.
What is the InChIKey of 1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate?
The InChIKey is MGESXWWZIXWMBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24F3IO7S/c23-17(22(24,25)34(28,29)30)4-5-31-19(27)20-8-12-6-14(9-20)21(15(7-12)10-20)32-11-13-2-1-3-16(26)18(13)33-21/h1-3,12,14-15,17H,4-11H2,(H,28,29,30)/p-1.
What are the key properties of 1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate?
1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate has a molecular weight of 615.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 172504918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).