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

C34H29F2O5S2+ — CID 87386674

IUPAC1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H17S.C15H12F2O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;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/h2-15H,1H3;1-9H,10H2,(H,19,20,21)/q+1;
InChIKeyIBXQMFBVUILGOJ-UHFFFAOYSA-N
MW619.73 g/mol
LogP8.08
Rot. Bonds8

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

1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (PubChem CID 87386674) has the molecular formula C34H29F2O5S2+ and a molecular weight of 619.73 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
PubChem CID87386674
Molecular FormulaC34H29F2O5S2+
Molecular Weight619.73 g/mol
Exact Mass619.14
IUPAC Name1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H17S.C15H12F2O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;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/h2-15H,1H3;1-9H,10H2,(H,19,20,21)/q+1;
InChIKeyIBXQMFBVUILGOJ-UHFFFAOYSA-N
XLogP8.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (CID 87386674) is 1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is Cc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The InChIKey is IBXQMFBVUILGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C15H12F2O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;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/h2-15H,1H3;1-9H,10H2,(H,19,20,21)/q+1;.
What are the key properties of 1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium has a molecular weight of 619.73 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87386674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).