1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium

C38H38F2O5S2 — CID 87380864

IUPAC1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H24F2O5S.C18H15S/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-27-17(23)20(21,22)28(24,25)26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-5,14-15H,6-12H2,1H3,(H,24,25,26);1-15H/q;+1/p-1
InChIKeyPFPZNFILZLKVAL-UHFFFAOYSA-M
MW676.85 g/mol
LogP8.30
Rot. Bonds8

About 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium

1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 87380864) has the molecular formula C38H38F2O5S2 and a molecular weight of 676.85 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID87380864
Molecular FormulaC38H38F2O5S2
Molecular Weight676.85 g/mol
Exact Mass676.21
IUPAC Name1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H24F2O5S.C18H15S/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-27-17(23)20(21,22)28(24,25)26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-5,14-15H,6-12H2,1H3,(H,24,25,26);1-15H/q;+1/p-1
InChIKeyPFPZNFILZLKVAL-UHFFFAOYSA-M
XLogP8.30
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 58.30
H-Bond Donors ≤ 50
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 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium (CID 87380864) is 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium is Cc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is PFPZNFILZLKVAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24F2O5S.C18H15S/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-27-17(23)20(21,22)28(24,25)26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-5,14-15H,6-12H2,1H3,(H,24,25,26);1-15H/q;+1/p-1.
What are the key properties of 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 676.85 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87380864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).