1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid

C19H26F2O10S — CID 89037170

IUPAC1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)COC(=O)COCCOC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H26F2O10S/c1-18(13-5-11-4-12(7-13)8-14(18)6-11)31-16(23)10-30-15(22)9-28-2-3-29-17(24)19(20,21)32(25,26)27/h11-14H,2-10H2,1H3,(H,25,26,27)
InChIKeyGTYTUFVWIHEZRY-UHFFFAOYSA-N
MW484.47 g/mol
LogP1.33
Rot. Bonds10

About 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid (PubChem CID 89037170) has the molecular formula C19H26F2O10S and a molecular weight of 484.47 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
PubChem CID89037170
Molecular FormulaC19H26F2O10S
Molecular Weight484.47 g/mol
Exact Mass484.12
IUPAC Name1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)COC(=O)COCCOC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H26F2O10S/c1-18(13-5-11-4-12(7-13)8-14(18)6-11)31-16(23)10-30-15(22)9-28-2-3-29-17(24)19(20,21)32(25,26)27/h11-14H,2-10H2,1H3,(H,25,26,27)
InChIKeyGTYTUFVWIHEZRY-UHFFFAOYSA-N
XLogP1.33
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid (CID 89037170) is 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid is CC1(OC(=O)COC(=O)COCCOC(=O)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid?
The InChIKey is GTYTUFVWIHEZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O10S/c1-18(13-5-11-4-12(7-13)8-14(18)6-11)31-16(23)10-30-15(22)9-28-2-3-29-17(24)19(20,21)32(25,26)27/h11-14H,2-10H2,1H3,(H,25,26,27).
What are the key properties of 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid has a molecular weight of 484.47 g/mol, XLogP of 1.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89037170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).