1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

C26H34F2O7S2 — CID 138509367

IUPAC1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCS1(CC(=O)c2ccccc2C2C3CC4CC2CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)CCOCC1
InChIInChI=1S/C26H34F2O7S2/c1-36(8-6-34-7-9-36)15-22(29)20-4-2-3-5-21(20)23-18-10-17-11-19(23)14-25(12-17,13-18)16-35-24(30)26(27,28)37(31,32)33/h2-5,17-19,23H,6-16H2,1H3,(H,31,32,33)
InChIKeyGSPZJFGABIOXIU-UHFFFAOYSA-N
MW560.68 g/mol
LogP4.27
Rot. Bonds8

About 1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 138509367) has the molecular formula C26H34F2O7S2 and a molecular weight of 560.68 g/mol. Its IUPAC name is 1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID138509367
Molecular FormulaC26H34F2O7S2
Molecular Weight560.68 g/mol
Exact Mass560.17
IUPAC Name1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCS1(CC(=O)c2ccccc2C2C3CC4CC2CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)CCOCC1
InChIInChI=1S/C26H34F2O7S2/c1-36(8-6-34-7-9-36)15-22(29)20-4-2-3-5-21(20)23-18-10-17-11-19(23)14-25(12-17,13-18)16-35-24(30)26(27,28)37(31,32)33/h2-5,17-19,23H,6-16H2,1H3,(H,31,32,33)
InChIKeyGSPZJFGABIOXIU-UHFFFAOYSA-N
XLogP4.27
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 138509367) is 1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is CS1(CC(=O)c2ccccc2C2C3CC4CC2CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)CCOCC1.
What is the InChIKey of 1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is GSPZJFGABIOXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O7S2/c1-36(8-6-34-7-9-36)15-22(29)20-4-2-3-5-21(20)23-18-10-17-11-19(23)14-25(12-17,13-18)16-35-24(30)26(27,28)37(31,32)33/h2-5,17-19,23H,6-16H2,1H3,(H,31,32,33).
What are the key properties of 1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 560.68 g/mol, XLogP of 4.27, 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-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 138509367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).