benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid

C34H28F2O5S2 — CID 87386673

IUPACbenzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C15H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-15,19H;1-9H,10H2,(H,19,20,21)
InChIKeyZKBXRPJKQQWAOT-UHFFFAOYSA-N
MW618.72 g/mol
LogP8.56
Rot. Bonds9

About benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid

benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid (PubChem CID 87386673) has the molecular formula C34H28F2O5S2 and a molecular weight of 618.72 g/mol. Its IUPAC name is benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid
PubChem CID87386673
Molecular FormulaC34H28F2O5S2
Molecular Weight618.72 g/mol
Exact Mass618.13
IUPAC Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C15H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-15,19H;1-9H,10H2,(H,19,20,21)
InChIKeyZKBXRPJKQQWAOT-UHFFFAOYSA-N
XLogP8.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid?
The IUPAC name of benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid (CID 87386673) is benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid?
The canonical SMILES for benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.c1ccc(SC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid?
The InChIKey is ZKBXRPJKQQWAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S.C15H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-15,19H;1-9H,10H2,(H,19,20,21).
What are the key properties of benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid?
benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid has a molecular weight of 618.72 g/mol, XLogP of 8.56, 9 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-(4-phenylbenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 87386673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).