12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid

C21H21F20IO6S — CID 91171609

IUPAC12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid
SMILESO=C(O)C(CCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H21F20IO6S/c22-12(23)14(26,27)16(30,31)18(34,35)19(36,37)17(32,33)15(28,29)13(24,25)8-9(42)6-4-2-1-3-5-7-10(11(43)44)48-20(38,39)21(40,41)49(45,46)47/h9-10,12H,1-8H2,(H,43,44)(H,45,46,47)
InChIKeyZXDONDJOSWITCQ-UHFFFAOYSA-N
MW908.32 g/mol
LogP9.17
Rot. Bonds22

About 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid

12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid (PubChem CID 91171609) has the molecular formula C21H21F20IO6S and a molecular weight of 908.32 g/mol. Its IUPAC name is 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid.

Molecular Properties

Compound Name12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid
PubChem CID91171609
Molecular FormulaC21H21F20IO6S
Molecular Weight908.32 g/mol
Exact Mass907.98
IUPAC Name12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid
SMILESO=C(O)C(CCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H21F20IO6S/c22-12(23)14(26,27)16(30,31)18(34,35)19(36,37)17(32,33)15(28,29)13(24,25)8-9(42)6-4-2-1-3-5-7-10(11(43)44)48-20(38,39)21(40,41)49(45,46)47/h9-10,12H,1-8H2,(H,43,44)(H,45,46,47)
InChIKeyZXDONDJOSWITCQ-UHFFFAOYSA-N
XLogP9.17
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.32
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,42-dotetracontafluoro-12,31-diiododotetracontane
CID 165366348
2-(1,1,2,2,3,3,4,4,5,5-decafluoropentoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 139595509
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
10,10,11,11,12,12,13,13,14,14,15,15,25,25,26,26,27,27,28,28,29,29,30,30-tetracosafluoro-7,17,22-triiodo-9,9,24,24-tetramethyltriacont-1-ene
CID 166921781
2,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-heptadecafluoroundecanal
CID 19812630
11,11,12,12,12-pentafluoro-9-iodododecanoic acid
CID 150431838
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodooctacosane
CID 138396315
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iodopentadecane
CID 13299952
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodotriacontane
CID 138396319
9,9,10,10,11,11,11-heptafluoro-7-iodoundecan-1-ol
CID 152550034
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
CID 173464040
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
CID 171932052

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid?
The IUPAC name of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid (CID 91171609) is 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid.
What is the SMILES notation for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid?
The canonical SMILES for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid is O=C(O)C(CCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid?
The InChIKey is ZXDONDJOSWITCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F20IO6S/c22-12(23)14(26,27)16(30,31)18(34,35)19(36,37)17(32,33)15(28,29)13(24,25)8-9(42)6-4-2-1-3-5-7-10(11(43)44)48-20(38,39)21(40,41)49(45,46)47/h9-10,12H,1-8H2,(H,43,44)(H,45,46,47).
What are the key properties of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid?
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid has a molecular weight of 908.32 g/mol, XLogP of 9.17, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-hexadecafluoro-10-iodo-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)nonadecanoic acid is sourced from PubChem (CID 91171609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).