1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium

C24H24F4O4S2 — CID 87290002

IUPAC1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C6H10F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5(8,3-1-2-4-11)6(9,10)15(12,13)14/h1-15H;11H,1-4H2,(H,12,13,14)/q+1;/p-1
InChIKeySJKLDVQCMFSWPK-UHFFFAOYSA-M
MW516.58 g/mol
LogP5.70
Rot. Bonds9

About 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium

1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium (PubChem CID 87290002) has the molecular formula C24H24F4O4S2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium
PubChem CID87290002
Molecular FormulaC24H24F4O4S2
Molecular Weight516.58 g/mol
Exact Mass516.11
IUPAC Name1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C6H10F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5(8,3-1-2-4-11)6(9,10)15(12,13)14/h1-15H;11H,1-4H2,(H,12,13,14)/q+1;/p-1
InChIKeySJKLDVQCMFSWPK-UHFFFAOYSA-M
XLogP5.70
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium (CID 87290002) is 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)(F)CCCCO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium?
The InChIKey is SJKLDVQCMFSWPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C6H10F4O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5(8,3-1-2-4-11)6(9,10)15(12,13)14/h1-15H;11H,1-4H2,(H,12,13,14)/q+1;/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium?
1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium has a molecular weight of 516.58 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-6-hydroxyhexane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87290002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).