2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene

C32H34F2O5S2 — CID 87386184

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15,19H;8-10H,1-7H2,(H,17,18,19)
InChIKeyOLUVKSYOIYVFPX-UHFFFAOYSA-N
MW600.75 g/mol
LogP7.79
Rot. Bonds8

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

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene (PubChem CID 87386184) has the molecular formula C32H34F2O5S2 and a molecular weight of 600.75 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene
PubChem CID87386184
Molecular FormulaC32H34F2O5S2
Molecular Weight600.75 g/mol
Exact Mass600.18
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15,19H;8-10H,1-7H2,(H,17,18,19)
InChIKeyOLUVKSYOIYVFPX-UHFFFAOYSA-N
XLogP7.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 57.79
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 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene (CID 87386184) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene is O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.c1ccc(SC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene?
The InChIKey is OLUVKSYOIYVFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S.C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15,19H;8-10H,1-7H2,(H,17,18,19).
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene has a molecular weight of 600.75 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;benzhydrylsulfanylbenzene is sourced from PubChem (CID 87386184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).