benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid

C29H26F2O6S2 — CID 87386427

IUPACbenzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid
SMILESO=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C10H10F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h1-15,19H;1-5H,6-7H2,(H,14,15,16)
InChIKeyHEIPADRYPWHJOP-UHFFFAOYSA-N
MW572.65 g/mol
LogP6.66
Rot. Bonds10

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

benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid (PubChem CID 87386427) has the molecular formula C29H26F2O6S2 and a molecular weight of 572.65 g/mol. Its IUPAC name is benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid.

Molecular Properties

Compound Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid
PubChem CID87386427
Molecular FormulaC29H26F2O6S2
Molecular Weight572.65 g/mol
Exact Mass572.11
IUPAC Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid
SMILESO=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C10H10F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h1-15,19H;1-5H,6-7H2,(H,14,15,16)
InChIKeyHEIPADRYPWHJOP-UHFFFAOYSA-N
XLogP6.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-phenoxyacetyl)oxyethanesulfonic acid?
The IUPAC name of benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid (CID 87386427) is benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid.
What is the SMILES notation for benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid?
The canonical SMILES for benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid is O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.c1ccc(SC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid?
The InChIKey is HEIPADRYPWHJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S.C10H10F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h1-15,19H;1-5H,6-7H2,(H,14,15,16).
What are the key properties of benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid?
benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid has a molecular weight of 572.65 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid is sourced from PubChem (CID 87386427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).