2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene

C36H28F2O5S2 — CID 87386204

IUPAC2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C17H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-15,19H;1-9H,10H2,(H,21,22,23)
InChIKeyGCTXKBPOHVODLJ-UHFFFAOYSA-N
MW642.75 g/mol
LogP9.20
Rot. Bonds8

About 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene

2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene (PubChem CID 87386204) has the molecular formula C36H28F2O5S2 and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene.

Molecular Properties

Compound Name2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene
PubChem CID87386204
Molecular FormulaC36H28F2O5S2
Molecular Weight642.75 g/mol
Exact Mass642.13
IUPAC Name2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C17H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-15,19H;1-9H,10H2,(H,21,22,23)
InChIKeyGCTXKBPOHVODLJ-UHFFFAOYSA-N
XLogP9.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene?
The IUPAC name of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene (CID 87386204) is 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene.
What is the SMILES notation for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene?
The canonical SMILES for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene is O=C(OCC(F)(F)S(=O)(=O)O)c1c2ccccc2cc2ccccc12.c1ccc(SC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene?
The InChIKey is GCTXKBPOHVODLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S.C17H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;18-17(19,25(21,22)23)10-24-16(20)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-15,19H;1-9H,10H2,(H,21,22,23).
What are the key properties of 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene?
2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene has a molecular weight of 642.75 g/mol, XLogP of 9.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene is sourced from PubChem (CID 87386204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).