1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium

C30H12F17IO7S — CID 23034999

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.C8HF17O3S/c24-21-10-6-13-5-7-15(12-20(13)27-21)23-14-8-9-19-17(11-14)22(25)16-3-1-2-4-18(16)26-19;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-12H;(H,26,27,28)/q+1;/p-1
InChIKeyADSSCLVDFUASES-UHFFFAOYSA-M
MW966.36 g/mol
LogP5.68
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium (PubChem CID 23034999) has the molecular formula C30H12F17IO7S and a molecular weight of 966.36 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium
PubChem CID23034999
Molecular FormulaC30H12F17IO7S
Molecular Weight966.36 g/mol
Exact Mass965.91
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1
InChIInChI=1S/C22H12IO4.C8HF17O3S/c24-21-10-6-13-5-7-15(12-20(13)27-21)23-14-8-9-19-17(11-14)22(25)16-3-1-2-4-18(16)26-19;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-12H;(H,26,27,28)/q+1;/p-1
InChIKeyADSSCLVDFUASES-UHFFFAOYSA-M
XLogP5.68
TPSA117.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.36
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium (CID 23034999) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1ccc2ccc([I+]c3ccc4oc5ccccc5c(=O)c4c3)cc2o1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
The InChIKey is ADSSCLVDFUASES-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12IO4.C8HF17O3S/c24-21-10-6-13-5-7-15(12-20(13)27-21)23-14-8-9-19-17(11-14)22(25)16-3-1-2-4-18(16)26-19;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-12H;(H,26,27,28)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium has a molecular weight of 966.36 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(2-oxochromen-7-yl)-(9-oxoxanthen-2-yl)iodanium is sourced from PubChem (CID 23034999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).