1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium

C32H34F2O6S2 — CID 87124102

IUPAC1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17/h1-15H;9-10,17H,1-8H2,(H,19,20,21)/q+1;/p-1
InChIKeyZABGBOVTVXGHKA-UHFFFAOYSA-M
MW616.75 g/mol
LogP6.03
Rot. Bonds8

About 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium

1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 87124102) has the molecular formula C32H34F2O6S2 and a molecular weight of 616.75 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID87124102
Molecular FormulaC32H34F2O6S2
Molecular Weight616.75 g/mol
Exact Mass616.18
IUPAC Name1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17/h1-15H;9-10,17H,1-8H2,(H,19,20,21)/q+1;/p-1
InChIKeyZABGBOVTVXGHKA-UHFFFAOYSA-M
XLogP6.03
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium (CID 87124102) is 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium is O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is ZABGBOVTVXGHKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H20F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17/h1-15H;9-10,17H,1-8H2,(H,19,20,21)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 616.75 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87124102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).