1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium

C39H53F2IO5S2 — CID 87123765

IUPAC1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCCCCCCCCCCCCCCCCCCI)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H39F2IO5S.C18H15S/c22-21(23,30(26,27)28)20(25)29-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-19H2,(H,26,27,28);1-15H/q;+1/p-1
InChIKeyGDGSUHHEJCZRJW-UHFFFAOYSA-M
MW830.88 g/mol
LogP11.52
Rot. Bonds24

About 1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium

1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 87123765) has the molecular formula C39H53F2IO5S2 and a molecular weight of 830.88 g/mol. Its IUPAC name is 1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID87123765
Molecular FormulaC39H53F2IO5S2
Molecular Weight830.88 g/mol
Exact Mass830.23
IUPAC Name1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCCCCCCCCCCCCCCCCCCI)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H39F2IO5S.C18H15S/c22-21(23,30(26,27)28)20(25)29-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-19H2,(H,26,27,28);1-15H/q;+1/p-1
InChIKeyGDGSUHHEJCZRJW-UHFFFAOYSA-M
XLogP11.52
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.88
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium (CID 87123765) is 1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium is O=C(OCCCCCCCCCCCCCCCCCCCI)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is GDGSUHHEJCZRJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H39F2IO5S.C18H15S/c22-21(23,30(26,27)28)20(25)29-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-19H2,(H,26,27,28);1-15H/q;+1/p-1.
What are the key properties of 1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 830.88 g/mol, XLogP of 11.52, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87123765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).