1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid

C18H17F4IO8S — CID 172505003

IUPAC1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C1OC2(CCC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)CC2)Oc2ccc(I)cc21
InChIInChI=1S/C18H17F4IO8S/c19-17(20,18(21,22)32(26,27)28)7-8-29-14(24)10-3-5-16(6-4-10)30-13-2-1-11(23)9-12(13)15(25)31-16/h1-2,9-10H,3-8H2,(H,26,27,28)
InChIKeyNHGOFTBTGWHDEJ-UHFFFAOYSA-N
MW596.29 g/mol
LogP3.78
Rot. Bonds6

About 1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid (PubChem CID 172505003) has the molecular formula C18H17F4IO8S and a molecular weight of 596.29 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid
PubChem CID172505003
Molecular FormulaC18H17F4IO8S
Molecular Weight596.29 g/mol
Exact Mass595.96
IUPAC Name1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C1OC2(CCC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)CC2)Oc2ccc(I)cc21
InChIInChI=1S/C18H17F4IO8S/c19-17(20,18(21,22)32(26,27)28)7-8-29-14(24)10-3-5-16(6-4-10)30-13-2-1-11(23)9-12(13)15(25)31-16/h1-2,9-10H,3-8H2,(H,26,27,28)
InChIKeyNHGOFTBTGWHDEJ-UHFFFAOYSA-N
XLogP3.78
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid (CID 172505003) is 1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid is O=C1OC2(CCC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)CC2)Oc2ccc(I)cc21.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid?
The InChIKey is NHGOFTBTGWHDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4IO8S/c19-17(20,18(21,22)32(26,27)28)7-8-29-14(24)10-3-5-16(6-4-10)30-13-2-1-11(23)9-12(13)15(25)31-16/h1-2,9-10H,3-8H2,(H,26,27,28).
What are the key properties of 1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid has a molecular weight of 596.29 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 172505003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).