2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium

C31H33F2O6S2+ — CID 87529619

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C13H18F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-14H;8-10H,1-7H2,(H,17,18,19)/p+1
InChIKeyVDIUUKOCGCAKDJ-UHFFFAOYSA-O
MW603.73 g/mol
LogP6.71
Rot. Bonds7

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium (PubChem CID 87529619) has the molecular formula C31H33F2O6S2+ and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium
PubChem CID87529619
Molecular FormulaC31H33F2O6S2+
Molecular Weight603.73 g/mol
Exact Mass603.17
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C13H18F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-14H;8-10H,1-7H2,(H,17,18,19)/p+1
InChIKeyVDIUUKOCGCAKDJ-UHFFFAOYSA-O
XLogP6.71
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium (CID 87529619) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium is O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
The InChIKey is VDIUUKOCGCAKDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14OS.C13H18F2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-14H;8-10H,1-7H2,(H,17,18,19)/p+1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(4-hydroxyphenyl)-diphenylsulfanium has a molecular weight of 603.73 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 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;(4-hydroxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 87529619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).