2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium

C29H24F2O5S2 — CID 86640944

IUPAC2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESC=Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H10F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-3-5-9(6-4-8)10(14)18-7-11(12,13)19(15,16)17/h1-15H;2-6H,1,7H2,(H,15,16,17)/q+1;/p-1
InChIKeyQVDVLFCBHFBSSS-UHFFFAOYSA-M
MW554.64 g/mol
LogP6.41
Rot. Bonds8

About 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium

2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium (PubChem CID 86640944) has the molecular formula C29H24F2O5S2 and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium
PubChem CID86640944
Molecular FormulaC29H24F2O5S2
Molecular Weight554.64 g/mol
Exact Mass554.10
IUPAC Name2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESC=Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H10F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-3-5-9(6-4-8)10(14)18-7-11(12,13)19(15,16)17/h1-15H;2-6H,1,7H2,(H,15,16,17)/q+1;/p-1
InChIKeyQVDVLFCBHFBSSS-UHFFFAOYSA-M
XLogP6.41
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium (CID 86640944) is 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium is C=Cc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium?
The InChIKey is QVDVLFCBHFBSSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C11H10F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-3-5-9(6-4-8)10(14)18-7-11(12,13)19(15,16)17/h1-15H;2-6H,1,7H2,(H,15,16,17)/q+1;/p-1.
What are the key properties of 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium?
2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium has a molecular weight of 554.64 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86640944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).