1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid

C22H22F3IO8S — CID 172505031

IUPAC1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C1OC2(Oc3cccc(I)c31)C1CC3CC2CC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)(C3)C1
InChIInChI=1S/C22H22F3IO8S/c23-16(22(24,25)35(29,30)31)4-5-32-19(28)20-8-11-6-12(9-20)21(13(7-11)10-20)33-15-3-1-2-14(26)17(15)18(27)34-21/h1-3,11-13,16H,4-10H2,(H,29,30,31)
InChIKeyRRUWXRUQCFAIES-UHFFFAOYSA-N
MW630.38 g/mol
LogP4.11
Rot. Bonds6

About 1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid

1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid (PubChem CID 172505031) has the molecular formula C22H22F3IO8S and a molecular weight of 630.38 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
PubChem CID172505031
Molecular FormulaC22H22F3IO8S
Molecular Weight630.38 g/mol
Exact Mass630.00
IUPAC Name1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C1OC2(Oc3cccc(I)c31)C1CC3CC2CC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)(C3)C1
InChIInChI=1S/C22H22F3IO8S/c23-16(22(24,25)35(29,30)31)4-5-32-19(28)20-8-11-6-12(9-20)21(13(7-11)10-20)33-15-3-1-2-14(26)17(15)18(27)34-21/h1-3,11-13,16H,4-10H2,(H,29,30,31)
InChIKeyRRUWXRUQCFAIES-UHFFFAOYSA-N
XLogP4.11
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
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-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid (CID 172505031) is 1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid is O=C1OC2(Oc3cccc(I)c31)C1CC3CC2CC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)(C3)C1.
What is the InChIKey of 1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid?
The InChIKey is RRUWXRUQCFAIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3IO8S/c23-16(22(24,25)35(29,30)31)4-5-32-19(28)20-8-11-6-12(9-20)21(13(7-11)10-20)33-15-3-1-2-14(26)17(15)18(27)34-21/h1-3,11-13,16H,4-10H2,(H,29,30,31).
What are the key properties of 1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid?
1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid has a molecular weight of 630.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 172505031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).