benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid

C28H23F3O5S2 — CID 87386430

IUPACbenzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C9H7F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16/h1-15,19H;1-4H,5H2,(H,14,15,16)
InChIKeyGIMIGUAZJNQDOB-UHFFFAOYSA-N
MW560.62 g/mol
LogP7.03
Rot. Bonds8

About benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid

benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid (PubChem CID 87386430) has the molecular formula C28H23F3O5S2 and a molecular weight of 560.62 g/mol. Its IUPAC name is benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid
PubChem CID87386430
Molecular FormulaC28H23F3O5S2
Molecular Weight560.62 g/mol
Exact Mass560.09
IUPAC Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C9H7F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16/h1-15,19H;1-4H,5H2,(H,14,15,16)
InChIKeyGIMIGUAZJNQDOB-UHFFFAOYSA-N
XLogP7.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid?
The IUPAC name of benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid (CID 87386430) is benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid?
The canonical SMILES for benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1cccc(F)c1.c1ccc(SC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid?
The InChIKey is GIMIGUAZJNQDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S.C9H7F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;10-7-3-1-2-6(4-7)8(13)17-5-9(11,12)18(14,15)16/h1-15,19H;1-4H,5H2,(H,14,15,16).
What are the key properties of benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid?
benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid has a molecular weight of 560.62 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylsulfanylbenzene;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 87386430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).