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

C21H23F2I3O7S — CID 134237555

IUPAC1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H23F2I3O7S/c1-10(21(22,23)34(29,30)31)32-19(27)14-6-2-5-13-12(14)4-3-7-15(13)20(28)33-18-16(25)8-11(24)9-17(18)26/h8-10,12-15H,2-7H2,1H3,(H,29,30,31)
InChIKeyVYOIZVGEVUXGFW-UHFFFAOYSA-N
MW838.18 g/mol
LogP5.65
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]oxypropane-1-sulfonic acid

1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 134237555) has the molecular formula C21H23F2I3O7S and a molecular weight of 838.18 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]oxypropane-1-sulfonic 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]oxypropane-1-sulfonic acid
PubChem CID134237555
Molecular FormulaC21H23F2I3O7S
Molecular Weight838.18 g/mol
Exact Mass837.83
IUPAC Name1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H23F2I3O7S/c1-10(21(22,23)34(29,30)31)32-19(27)14-6-2-5-13-12(14)4-3-7-15(13)20(28)33-18-16(25)8-11(24)9-17(18)26/h8-10,12-15H,2-7H2,1H3,(H,29,30,31)
InChIKeyVYOIZVGEVUXGFW-UHFFFAOYSA-N
XLogP5.65
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.18
LogP ≤ 55.65
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]oxypropane-1-sulfonic 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]oxypropane-1-sulfonic acid (CID 134237555) is 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic 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]oxypropane-1-sulfonic 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]oxypropane-1-sulfonic acid is CC(OC(=O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12)C(F)(F)S(=O)(=O)O.
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]oxypropane-1-sulfonic acid?
The InChIKey is VYOIZVGEVUXGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2I3O7S/c1-10(21(22,23)34(29,30)31)32-19(27)14-6-2-5-13-12(14)4-3-7-15(13)20(28)33-18-16(25)8-11(24)9-17(18)26/h8-10,12-15H,2-7H2,1H3,(H,29,30,31).
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]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 838.18 g/mol, XLogP of 5.65, 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]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).