1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate

C29H19F5I3O7S- — CID 176589381

IUPAC1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate
SMILESO=C(OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C29H20F5I3O7S/c30-28(31,32)20(29(33,34)45(40,41)42)9-10-43-26(38)23-21-14-5-1-3-7-16(14)22(17-8-4-2-6-15(17)21)24(23)27(39)44-25-18(36)11-13(35)12-19(25)37/h1-8,11-12,20-24H,9-10H2,(H,40,41,42)/p-1
InChIKeyHKJAHEHTKKFVMC-UHFFFAOYSA-M
MW987.23 g/mol
LogP7.18
Rot. Bonds8

About 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate

1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate (PubChem CID 176589381) has the molecular formula C29H19F5I3O7S- and a molecular weight of 987.23 g/mol. Its IUPAC name is 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate
PubChem CID176589381
Molecular FormulaC29H19F5I3O7S-
Molecular Weight987.23 g/mol
Exact Mass986.79
IUPAC Name1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate
SMILESO=C(OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C29H20F5I3O7S/c30-28(31,32)20(29(33,34)45(40,41)42)9-10-43-26(38)23-21-14-5-1-3-7-16(14)22(17-8-4-2-6-15(17)21)24(23)27(39)44-25-18(36)11-13(35)12-19(25)37/h1-8,11-12,20-24H,9-10H2,(H,40,41,42)/p-1
InChIKeyHKJAHEHTKKFVMC-UHFFFAOYSA-M
XLogP7.18
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.23
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate with MolForge

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Related Compounds

16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 176589365
2-[[3-(9,10-dihydroanthracen-9-yl)-4-(2,4-diiodonaphthalen-1-yl)oxy-4-oxobutoxy]methyl]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 176589394
(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 163163146
3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 134237579
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1-difluoroethanesulfonate
CID 140875297
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate
CID 172504805
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2828002
4-(2,5-diiodo-3-methylbenzoyl)oxy-1,1,2-trifluorobutane-1-sulfonate
CID 171598028
3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
CID 167388491
4-[2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176879883

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate (CID 176589381) is 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate is O=C(OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate?
The InChIKey is HKJAHEHTKKFVMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H20F5I3O7S/c30-28(31,32)20(29(33,34)45(40,41)42)9-10-43-26(38)23-21-14-5-1-3-7-16(14)22(17-8-4-2-6-15(17)21)24(23)27(39)44-25-18(36)11-13(35)12-19(25)37/h1-8,11-12,20-24H,9-10H2,(H,40,41,42)/p-1.
What are the key properties of 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate?
1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate has a molecular weight of 987.23 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(trifluoromethyl)-4-[16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybutane-1-sulfonate is sourced from PubChem (CID 176589381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).