1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium

C29H27F5O7S2 — CID 86639511

IUPAC1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H13F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)8(18)22-5-3-4-7(17)23-9(10(12,13)14)11(15,16)24(19,20)21/h1-15H;9H,1,3-5H2,2H3,(H,19,20,21)/q+1;/p-1
InChIKeyMXLCXTIOKUGCPS-UHFFFAOYSA-M
MW646.65 g/mol
LogP6.28
Rot. Bonds11

About 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium (PubChem CID 86639511) has the molecular formula C29H27F5O7S2 and a molecular weight of 646.65 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium
PubChem CID86639511
Molecular FormulaC29H27F5O7S2
Molecular Weight646.65 g/mol
Exact Mass646.11
IUPAC Name1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H13F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)8(18)22-5-3-4-7(17)23-9(10(12,13)14)11(15,16)24(19,20)21/h1-15H;9H,1,3-5H2,2H3,(H,19,20,21)/q+1;/p-1
InChIKeyMXLCXTIOKUGCPS-UHFFFAOYSA-M
XLogP6.28
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium (CID 86639511) is 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium is C=C(C)C(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium?
The InChIKey is MXLCXTIOKUGCPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C11H13F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)8(18)22-5-3-4-7(17)23-9(10(12,13)14)11(15,16)24(19,20)21/h1-15H;9H,1,3-5H2,2H3,(H,19,20,21)/q+1;/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium has a molecular weight of 646.65 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86639511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).