2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium

C27H26F2O4S — CID 86657208

IUPAC2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H12F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-6(9(10,11)8(13)14)15-7(12)5(2)3/h1-15H;6H,2,4H2,1,3H3,(H,13,14)/q+1;/p-1
InChIKeyGWBSIYFBUAYWKS-UHFFFAOYSA-M
MW484.56 g/mol
LogP5.05
Rot. Bonds8

About 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium

2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium (PubChem CID 86657208) has the molecular formula C27H26F2O4S and a molecular weight of 484.56 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium.

Molecular Properties

Compound Name2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium
PubChem CID86657208
Molecular FormulaC27H26F2O4S
Molecular Weight484.56 g/mol
Exact Mass484.15
IUPAC Name2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H12F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-6(9(10,11)8(13)14)15-7(12)5(2)3/h1-15H;6H,2,4H2,1,3H3,(H,13,14)/q+1;/p-1
InChIKeyGWBSIYFBUAYWKS-UHFFFAOYSA-M
XLogP5.05
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium?
The IUPAC name of 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium (CID 86657208) is 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium.
What is the SMILES notation for 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium?
The canonical SMILES for 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium is C=C(C)C(=O)OC(CC)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium?
The InChIKey is GWBSIYFBUAYWKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H12F2O4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-6(9(10,11)8(13)14)15-7(12)5(2)3/h1-15H;6H,2,4H2,1,3H3,(H,13,14)/q+1;/p-1.
What are the key properties of 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium?
2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium has a molecular weight of 484.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;triphenylsulfanium is sourced from PubChem (CID 86657208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).