1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium

C33H34F2O7S2 — CID 161268252

IUPAC1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H20F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(10-3-8-2-9(5-10)6-11(14)4-8)24-12(18)7-23-13(19)15(16,17)25(20,21)22/h1-15H;8-11H,2-7H2,1H3,(H,20,21,22)/q+1;/p-1
InChIKeyVDLYAIAJNIWTFY-UHFFFAOYSA-M
MW644.76 g/mol
LogP6.21
Rot. Bonds8

About 1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium

1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 161268252) has the molecular formula C33H34F2O7S2 and a molecular weight of 644.76 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID161268252
Molecular FormulaC33H34F2O7S2
Molecular Weight644.76 g/mol
Exact Mass644.17
IUPAC Name1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H20F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(10-3-8-2-9(5-10)6-11(14)4-8)24-12(18)7-23-13(19)15(16,17)25(20,21)22/h1-15H;8-11H,2-7H2,1H3,(H,20,21,22)/q+1;/p-1
InChIKeyVDLYAIAJNIWTFY-UHFFFAOYSA-M
XLogP6.21
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium (CID 161268252) is 1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium is CC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is VDLYAIAJNIWTFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H20F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(10-3-8-2-9(5-10)6-11(14)4-8)24-12(18)7-23-13(19)15(16,17)25(20,21)22/h1-15H;8-11H,2-7H2,1H3,(H,20,21,22)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 644.76 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 161268252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).