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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate

C101H75F13I15O35S5-5 — CID 157304611

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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate

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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate (PubChem CID 157304611) has the molecular formula C101H75F13I15O35S5-5 and a molecular weight of 4159.54 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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 157304611
• Molecular Formula: C101H75F13I15O35S5-5
• Molecular Weight: 4159.54 g/mol
• Exact Mass: 4157.82
• IUPAC Name: 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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate
• SMILES: CC(OC(=O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12)C(F)(F)S(=O)(=O)[O-].O=C(Oc1c(I)cc(I)cc1I)C1CCC2CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCC2C1.O=C(Oc1c(I)cc(I)cc1I)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc2cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc2c1
• InChI: InChI=1S/C21H22F3I3O7S.C21H12F3I3O7S.C21H23F2I3O7S.C21H13F2I3O7S.C17H10F3I3O7S/c2*22-21(23,24)17(9-35(30,31)32)33-19(28)12-3-1-11-6-13(4-2-10(11)5-12)20(29)34-18-15(26)7-14(25)8-16(18)27;2*1-10(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;18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23/h7-8,10-13,17H,1-6,9H2,(H,30,31,32);1-8,17H,9H2,(H,30,31,32);8-10,12-15H,2-7H2,1H3,(H,29,30,31);2-10H,1H3,(H,29,30,31);1-6,13H,7H2,(H,26,27,28)/p-5
• InChIKey: BCHREWMFNDFPLB-UHFFFAOYSA-I
• XLogP: 25.98
• TPSA: 549.00 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4159.54
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate?

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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate (CID 157304611) 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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate.

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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate?

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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate is CC(OC(=O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12)C(F)(F)S(=O)(=O)[O-].O=C(Oc1c(I)cc(I)cc1I)C1CCC2CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCC2C1.O=C(Oc1c(I)cc(I)cc1I)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.O=C(Oc1c(I)cc(I)cc1I)c1ccc2cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc2c1.

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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate?

The InChIKey is BCHREWMFNDFPLB-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H22F3I3O7S.C21H12F3I3O7S.C21H23F2I3O7S.C21H13F2I3O7S.C17H10F3I3O7S/c2*22-21(23,24)17(9-35(30,31)32)33-19(28)12-3-1-11-6-13(4-2-10(11)5-12)20(29)34-18-15(26)7-14(25)8-16(18)27;2*1-10(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;18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23/h7-8,10-13,17H,1-6,9H2,(H,30,31,32);1-8,17H,9H2,(H,30,31,32);8-10,12-15H,2-7H2,1H3,(H,29,30,31);2-10H,1H3,(H,29,30,31);1-6,13H,7H2,(H,26,27,28)/p-5.

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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate?

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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate has a molecular weight of 4159.54 g/mol, XLogP of 25.98, 30 rotatable bonds, 0 hydrogen bond donors, and 35 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-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157304611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).