2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C15H20F2O7S — CID 46186309

IUPAC2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F2O7S/c16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,20,21,22)
InChIKeyPKTIVVGOODRCGQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.77
Rot. Bonds6

About 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 46186309) has the molecular formula C15H20F2O7S and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID46186309
Molecular FormulaC15H20F2O7S
Molecular Weight382.38 g/mol
Exact Mass382.09
IUPAC Name2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F2O7S/c16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,20,21,22)
InChIKeyPKTIVVGOODRCGQ-UHFFFAOYSA-N
XLogP1.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 46186309) is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is PKTIVVGOODRCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O7S/c16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,20,21,22).
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 382.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 46186309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).