1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate

C18H17F3IO8S- — CID 172504805

IUPAC1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate
SMILESO=C1OC2(CCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])CC2)Oc2ccc(I)cc21
InChIInChI=1S/C18H18F3IO8S/c19-14(18(20,21)31(25,26)27)5-8-28-15(23)10-3-6-17(7-4-10)29-13-2-1-11(22)9-12(13)16(24)30-17/h1-2,9-10,14H,3-8H2,(H,25,26,27)/p-1
InChIKeyBWXUYMOGBCNHII-UHFFFAOYSA-M
MW577.29 g/mol
LogP3.14
Rot. Bonds6

About 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate

1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate (PubChem CID 172504805) has the molecular formula C18H17F3IO8S- and a molecular weight of 577.29 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate
PubChem CID172504805
Molecular FormulaC18H17F3IO8S-
Molecular Weight577.29 g/mol
Exact Mass576.96
IUPAC Name1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate
SMILESO=C1OC2(CCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])CC2)Oc2ccc(I)cc21
InChIInChI=1S/C18H18F3IO8S/c19-14(18(20,21)31(25,26)27)5-8-28-15(23)10-3-6-17(7-4-10)29-13-2-1-11(22)9-12(13)16(24)30-17/h1-2,9-10,14H,3-8H2,(H,25,26,27)/p-1
InChIKeyBWXUYMOGBCNHII-UHFFFAOYSA-M
XLogP3.14
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate (CID 172504805) is 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate is O=C1OC2(CCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])CC2)Oc2ccc(I)cc21.
What is the InChIKey of 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate?
The InChIKey is BWXUYMOGBCNHII-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18F3IO8S/c19-14(18(20,21)31(25,26)27)5-8-28-15(23)10-3-6-17(7-4-10)29-13-2-1-11(22)9-12(13)16(24)30-17/h1-2,9-10,14H,3-8H2,(H,25,26,27)/p-1.
What are the key properties of 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate?
1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate has a molecular weight of 577.29 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 172504805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).