1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid

C20H21F2I3O7S — CID 134237617

IUPAC1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12
InChIInChI=1S/C20H21F2I3O7S/c21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25/h7-8,11-14H,1-6,9H2,(H,28,29,30)
InChIKeyVQWLTBKORDNHHJ-UHFFFAOYSA-N
MW824.16 g/mol
LogP5.26
Rot. Bonds6

About 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid (PubChem CID 134237617) has the molecular formula C20H21F2I3O7S and a molecular weight of 824.16 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid
PubChem CID134237617
Molecular FormulaC20H21F2I3O7S
Molecular Weight824.16 g/mol
Exact Mass823.81
IUPAC Name1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12
InChIInChI=1S/C20H21F2I3O7S/c21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25/h7-8,11-14H,1-6,9H2,(H,28,29,30)
InChIKeyVQWLTBKORDNHHJ-UHFFFAOYSA-N
XLogP5.26
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.16
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid (CID 134237617) is 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12.
What is the InChIKey of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid?
The InChIKey is VQWLTBKORDNHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2I3O7S/c21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25/h7-8,11-14H,1-6,9H2,(H,28,29,30).
What are the key properties of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 824.16 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 134237617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).