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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate

C84H66F10I12O28S4-4 — CID 157361932

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-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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate
SMILESCC(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)c1ccc2cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc2c1
InChIInChI=1S/C21H22F3I3O7S.C21H12F3I3O7S.C21H23F2I3O7S.C21H13F2I3O7S/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/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)/p-4
InChIKeyBISWWMROXUMNHC-UHFFFAOYSA-J
MW3364.52 g/mol
LogP21.63
Rot. Bonds24

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-[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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate (PubChem CID 157361932) has the molecular formula C84H66F10I12O28S4-4 and a molecular weight of 3364.52 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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate.

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-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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate
PubChem CID157361932
Molecular FormulaC84H66F10I12O28S4-4
Molecular Weight3364.52 g/mol
Exact Mass3363.10
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-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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate
SMILESCC(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)c1ccc2cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc2c1
InChIInChI=1S/C21H22F3I3O7S.C21H12F3I3O7S.C21H23F2I3O7S.C21H13F2I3O7S/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/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)/p-4
InChIKeyBISWWMROXUMNHC-UHFFFAOYSA-J
XLogP21.63
TPSA439.20 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003364.52
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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'}

Analyze 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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate with MolForge

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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-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-[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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate (CID 157361932) 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-[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-[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-[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)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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate?
The InChIKey is BISWWMROXUMNHC-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H22F3I3O7S.C21H12F3I3O7S.C21H23F2I3O7S.C21H13F2I3O7S/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/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)/p-4.
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-[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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate has a molecular weight of 3364.52 g/mol, XLogP of 21.63, 24 rotatable bonds, 0 hydrogen bond donors, and 28 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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157361932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).