6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium

C26H24F4O5S2 — CID 162117852

IUPAC6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium
SMILESCC(=CCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(6(13)14)3-2-4-7(9,10)8(11,12)18(15,16)17/h1-15H;3H,2,4H2,1H3,(H,13,14)(H,15,16,17)/q+1;/p-1
InChIKeyZGZWCFHNYTYVGI-UHFFFAOYSA-M
MW556.60 g/mol
LogP5.36
Rot. Bonds9

About 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium

6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium (PubChem CID 162117852) has the molecular formula C26H24F4O5S2 and a molecular weight of 556.60 g/mol. Its IUPAC name is 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium.

Molecular Properties

Compound Name6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium
PubChem CID162117852
Molecular FormulaC26H24F4O5S2
Molecular Weight556.60 g/mol
Exact Mass556.10
IUPAC Name6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium
SMILESCC(=CCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H10F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(6(13)14)3-2-4-7(9,10)8(11,12)18(15,16)17/h1-15H;3H,2,4H2,1H3,(H,13,14)(H,15,16,17)/q+1;/p-1
InChIKeyZGZWCFHNYTYVGI-UHFFFAOYSA-M
XLogP5.36
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium?
The IUPAC name of 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium (CID 162117852) is 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium.
What is the SMILES notation for 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium?
The canonical SMILES for 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium is CC(=CCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium?
The InChIKey is ZGZWCFHNYTYVGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H10F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(6(13)14)3-2-4-7(9,10)8(11,12)18(15,16)17/h1-15H;3H,2,4H2,1H3,(H,13,14)(H,15,16,17)/q+1;/p-1.
What are the key properties of 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium?
6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium has a molecular weight of 556.60 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7-tetrafluoro-2-methyl-7-sulfohept-2-enoate;triphenylsulfanium is sourced from PubChem (CID 162117852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).